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CHEMBRIDGE-ZINC00616391

 MMsINC code: MMs00634640
Type: Neutral
Formula: C15H16O3
SMILES:   O1c2c(C3=C(CCC(C3)C)C1=O)ccc(O)c2C
InChI:   InChI=1/C15H16O3/c1-8-3-4-11-12(7-8)10-5-6-13(16)9(2)14(10)18-15(11)17/h5-6,8,16H,3-4,7H2,1-2H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.29 g/mol  logS: -4.36049  SlogP: 3.19322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349936  Sterimol/B1: 2.81812  Sterimol/B2: 3.09043  Sterimol/B3: 4.01815
  Sterimol/B4: 5.87203  Sterimol/L: 13.1946 
 
 Surface and Volume Properties
  Accessible surface: 447.731  Positive charged surface: 299.13  Negative charged surface: 148.601  Volume: 236.5
  Hydrophobic surface: 329.64  Hydrophilic surface: 118.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.