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PUBCHEM-ZINC04100636

 MMsINC code: MMs03091564
Type: Neutral
Formula: C10H8O3
SMILES:   o1c2c(cc1C)c(ccc2)C(O)=O
InChI:   InChI=1/C10H8O3/c1-6-5-8-7(10(11)12)3-2-4-9(8)13-6/h2-5H,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.171 g/mol  logS: -3.113  SlogP: 2.43942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012242  Sterimol/B1: 2.09817  Sterimol/B2: 2.51206  Sterimol/B3: 4.06054
  Sterimol/B4: 5.1652  Sterimol/L: 10.6819 
 
 Surface and Volume Properties
  Accessible surface: 358.543  Positive charged surface: 197.151  Negative charged surface: 155.577  Volume: 164.375
  Hydrophobic surface: 259.097  Hydrophilic surface: 99.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03091565
PUBCHEM-ZINC04100636