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ACROSORGANICS-ZINC04262307

 MMsINC code: MMs00017411
Type: Neutral
Formula: C45H58O5
SMILES:   O1Cc2cc(cc(Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(C1)c5O)C(C)(C)C)c4O)C(
C)(C)C)c3O)C(C)(C)C)c2O)C(C)(C)C
InChI:   InChI=1/C45H58O5/c1-42(2,3)34-16-26-13-27-17-35(43(4,5)6)19-29(39(27)47)15-31-21-37(45(10,11)12)23-33(41(31)49)25-50-24-32-22-36(44(7,8)9)20-30(40(32)48)14-28(18-34)38(26)46/h16-23,46-49H,13-15,24-25H2,1-12H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 678.954 g/mol  logS: -13.6628  SlogP: 11.0343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168063  Sterimol/B1: 2.0906  Sterimol/B2: 4.09763  Sterimol/B3: 6.15846
  Sterimol/B4: 12.3614  Sterimol/L: 18.3067 
 
 Surface and Volume Properties
  Accessible surface: 959.265  Positive charged surface: 699.5  Negative charged surface: 259.765  Volume: 709.375
  Hydrophobic surface: 718.7  Hydrophilic surface: 240.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.