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CHEMBRIDGE-ZINC00095267

 MMsINC code: MMs00587528
Type: Neutral
Formula: C20H16O4
SMILES:   O1c2c(cc3c(occ3-c3ccc(OC)cc3)c2)C(C)=C(C)C1=O
InChI:   InChI=1/C20H16O4/c1-11-12(2)20(21)24-19-9-18-16(8-15(11)19)17(10-23-18)13-4-6-14(22-3)7-5-13/h4-10H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.344 g/mol  logS: -7.04044  SlogP: 4.8208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341053  Sterimol/B1: 2.34144  Sterimol/B2: 2.97584  Sterimol/B3: 3.27376
  Sterimol/B4: 7.7732  Sterimol/L: 16.1353 
 
 Surface and Volume Properties
  Accessible surface: 553.9  Positive charged surface: 325.997  Negative charged surface: 222.907  Volume: 304.25
  Hydrophobic surface: 471.721  Hydrophilic surface: 82.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.