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NCID-ZINC01638829

 MMsINC code: MMs02281194
Type: Neutral
Formula: C31H34O6
SMILES:   O1C2=C(C(C3=C1CC(CC3=O)(C)C)CC(c1ccc(O)c(O)c1O)c1ccccc1)C(=O
)CC(C2)(C)C
InChI:   InChI=1/C31H34O6/c1-30(2)13-22(33)26-20(27-23(34)14-31(3,4)16-25(27)37-24(26)15-30)12-19(17-8-6-5-7-9-17)18-10-11-21(32)29(36)28(18)35/h5-11,19-20,32,35-36H,12-16H2,1-4H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.607 g/mol  logS: -6.85253  SlogP: 6.2582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.270771  Sterimol/B1: 2.30285  Sterimol/B2: 3.62476  Sterimol/B3: 7.68979
  Sterimol/B4: 10.345  Sterimol/L: 16.3739 
 
 Surface and Volume Properties
  Accessible surface: 736.293  Positive charged surface: 485.941  Negative charged surface: 250.353  Volume: 478.5
  Hydrophobic surface: 527.623  Hydrophilic surface: 208.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.