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ACROSORGANICS-ZINC04283384

 MMsINC code: MMs00017880
Type: Neutral
Formula: C50H66O6
SMILES:   O1CCOCCOc2c3cc(cc2Cc2cc(cc(Cc4cc(cc(Cc5cc(cc(C3)c5O)C(C)(C)C
)c4OCC1)C(C)(C)C)c2O)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C50H66O6/c1-47(2,3)39-23-31-19-35-27-41(49(7,8)9)29-37-21-33-25-40(48(4,5)6)26-34(44(33)52)22-38-30-42(50(10,11)12)28-36(20-32(24-39)43(31)51)46(38)56-18-16-54-14-13-53-15-17-55-45(35)37/h23-30,51-52H,13-22H2,1-12H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=398.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 763.072 g/mol  logS: -14.8404  SlogP: 10.7687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280671  Sterimol/B1: 2.30019  Sterimol/B2: 3.05393  Sterimol/B3: 8.62432
  Sterimol/B4: 12.7784  Sterimol/L: 16.7813 
 
 Surface and Volume Properties
  Accessible surface: 944.252  Positive charged surface: 698.732  Negative charged surface: 245.52  Volume: 789.5
  Hydrophobic surface: 721.035  Hydrophilic surface: 223.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.