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OAKWOOD-ZINC02581010

 MMsINC code: MMs02547028
Type: Neutral
Formula: C15H14O3
SMILES:   O(CC)c1cc(ccc1)-c1cc(ccc1)C(O)=O
InChI:   InChI=1/C15H14O3/c1-2-18-14-8-4-6-12(10-14)11-5-3-7-13(9-11)15(16)17/h3-10H,2H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.274 g/mol  logS: -4.15825  SlogP: 3.4505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00659717  Sterimol/B1: 2.37543  Sterimol/B2: 2.37649  Sterimol/B3: 3.7831
  Sterimol/B4: 5.88784  Sterimol/L: 16.5913 
 
 Surface and Volume Properties
  Accessible surface: 478.556  Positive charged surface: 265.619  Negative charged surface: 201.866  Volume: 239
  Hydrophobic surface: 350.677  Hydrophilic surface: 127.879
 
 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


MMs02547029
OAKWOOD-ZINC02581010