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CHEMBRIDGE-ZINC00095247

 MMsINC code: MMs00587524
Type: Neutral
Formula: C21H18O3
SMILES:   O1c2c(cc3c(occ3-c3ccccc3)c2)C(C)=C(CCC)C1=O
InChI:   InChI=1/C21H18O3/c1-3-7-15-13(2)16-10-17-18(14-8-5-4-6-9-14)12-23-19(17)11-20(16)24-21(15)22/h4-6,8-12H,3,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.372 g/mol  logS: -8.0205  SlogP: 5.5924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03681  Sterimol/B1: 2.66028  Sterimol/B2: 3.2716  Sterimol/B3: 3.51611
  Sterimol/B4: 7.32157  Sterimol/L: 16.3941 
 
 Surface and Volume Properties
  Accessible surface: 563.466  Positive charged surface: 314.488  Negative charged surface: 244.684  Volume: 313
  Hydrophobic surface: 473.187  Hydrophilic surface: 90.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.