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OAKWOOD-ZINC02378641

 MMsINC code: MMs02543415
Type: Neutral
Formula: C12H14O3
SMILES:   OC(=O)CCCC(=O)c1cc(ccc1)C
InChI:   InChI=1/C12H14O3/c1-9-4-2-5-10(8-9)11(13)6-3-7-12(14)15/h2,4-5,8H,3,6-7H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.241 g/mol  logS: -2.12516  SlogP: 2.43262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161966  Sterimol/B1: 2.37787  Sterimol/B2: 2.41468  Sterimol/B3: 2.51227
  Sterimol/B4: 5.67753  Sterimol/L: 15.4973 
 
 Surface and Volume Properties
  Accessible surface: 440.043  Positive charged surface: 268.07  Negative charged surface: 171.973  Volume: 206.625
  Hydrophobic surface: 308.585  Hydrophilic surface: 131.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02543416
OAKWOOD-ZINC02378641