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CHEMBRIDGE-ZINC02812382

 MMsINC code: MMs00717436
Type: Neutral
Formula: C20H18O4
SMILES:   O1c2c(ccc(OCC(C)=C)c2)C(=CC1=O)c1ccc(OC)cc1
InChI:   InChI=1/C20H18O4/c1-13(2)12-23-16-8-9-17-18(11-20(21)24-19(17)10-16)14-4-6-15(22-3)7-5-14/h4-11H,1,12H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.36 g/mol  logS: -5.16243  SlogP: 3.81809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359471  Sterimol/B1: 2.78039  Sterimol/B2: 3.43325  Sterimol/B3: 3.54188
  Sterimol/B4: 9.46061  Sterimol/L: 16.9918 
 
 Surface and Volume Properties
  Accessible surface: 583.444  Positive charged surface: 360.065  Negative charged surface: 223.379  Volume: 315.75
  Hydrophobic surface: 462.503  Hydrophilic surface: 120.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.