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MAYBRIDGE-ZINC02599099

 MMsINC code: MMs02159844
Type: Ionized
Formula: C10H7O3-
SMILES:   o1cc(c2c1cccc2)CC(=O)[O-]
InChI:   InChI=1/C10H8O3/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.163 g/mol  logS: -3.12153  SlogP: 0.72517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065465  Sterimol/B1: 2.58725  Sterimol/B2: 2.74468  Sterimol/B3: 3.4562
  Sterimol/B4: 5.6038  Sterimol/L: 10.8483 
 
 Surface and Volume Properties
  Accessible surface: 350.637  Positive charged surface: 159.418  Negative charged surface: 186.499  Volume: 160.5
  Hydrophobic surface: 254.605  Hydrophilic surface: 96.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02159843
MAYBRIDGE-ZINC02599099