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PUBCHEM-ZINC06050189

 MMsINC code: MMs03514800
Type: Neutral
Formula: C20H18O4
SMILES:   O1c2c(C=CC1(C)C)c1OC3C(c1cc2)COc1cc(O)ccc13
InChI:   InChI=1/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.36 g/mol  logS: -4.43188  SlogP: 4.2816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453741  Sterimol/B1: 2.77555  Sterimol/B2: 4.02492  Sterimol/B3: 4.04982
  Sterimol/B4: 5.54537  Sterimol/L: 16.8114 
 
 Surface and Volume Properties
  Accessible surface: 546.465  Positive charged surface: 359.345  Negative charged surface: 187.121  Volume: 304
  Hydrophobic surface: 428.699  Hydrophilic surface: 117.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.