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PUBCHEM-ZINC01256989

 MMsINC code: MMs02791500
Type: Neutral
Formula: C15H14O3
SMILES:   OCc1cc(ccc1)-c1cc(ccc1)CC(O)=O
InChI:   InChI=1/C15H14O3/c16-10-12-4-2-6-14(8-12)13-5-1-3-11(7-13)9-15(17)18/h1-8,16H,9-10H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.274 g/mol  logS: -3.61315  SlogP: 2.73937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448805  Sterimol/B1: 2.42899  Sterimol/B2: 2.56186  Sterimol/B3: 3.72702
  Sterimol/B4: 7.38176  Sterimol/L: 14.5524 
 
 Surface and Volume Properties
  Accessible surface: 480.179  Positive charged surface: 276.115  Negative charged surface: 192.992  Volume: 235.875
  Hydrophobic surface: 319.64  Hydrophilic surface: 160.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02791501
PUBCHEM-ZINC01256989