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PUBCHEM-ZINC00471116

 MMsINC code: MMs02687955
Type: Neutral
Formula: C13H12O4
SMILES:   o1c(ccc1CO)-c1ccc(cc1C)C(O)=O
InChI:   InChI=1/C13H12O4/c1-8-6-9(13(15)16)2-4-11(8)12-5-3-10(7-14)17-12/h2-6,14H,7H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.235 g/mol  logS: -3.74597  SlogP: 2.71192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568111  Sterimol/B1: 2.37471  Sterimol/B2: 2.6085  Sterimol/B3: 3.9685
  Sterimol/B4: 6.03928  Sterimol/L: 14.7197 
 
 Surface and Volume Properties
  Accessible surface: 448.148  Positive charged surface: 269.477  Negative charged surface: 178.671  Volume: 218.625
  Hydrophobic surface: 281.236  Hydrophilic surface: 166.912
 
 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


MMs02687956
PUBCHEM-ZINC00471116