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PUBCHEM-ZINC05486760

 MMsINC code: MMs03283311
Type: Neutral
Formula: C15H14O3
SMILES:   Oc1ccccc1C(CC(O)=O)c1ccccc1
InChI:   InChI=1/C15H14O3/c16-14-9-5-4-8-12(14)13(10-15(17)18)11-6-2-1-3-7-11/h1-9,13,16H,10H2,(H,17,18)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.274 g/mol  logS: -2.57818  SlogP: 2.9988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327016  Sterimol/B1: 3.79635  Sterimol/B2: 3.99004  Sterimol/B3: 4.29108
  Sterimol/B4: 6.00759  Sterimol/L: 11.4367 
 
 Surface and Volume Properties
  Accessible surface: 451.941  Positive charged surface: 259.502  Negative charged surface: 192.439  Volume: 235.75
  Hydrophobic surface: 335.568  Hydrophilic surface: 116.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03283312
PUBCHEM-ZINC05486760