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ENAMINE-ZINC00159043

 MMsINC code: MMs01225868
Type: Tautomer
Formula: C10H9O3-
SMILES:   O1CC(Cc2c1cccc2)C(=O)[O-]
InChI:   InChI=1/C10H10O3/c11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h1-4,8H,5-6H2,(H,11,12)/p-1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.179 g/mol  logS: -1.6319  SlogP: -0.01243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539111  Sterimol/B1: 2.71973  Sterimol/B2: 3.03873  Sterimol/B3: 3.07546
  Sterimol/B4: 4.8016  Sterimol/L: 11.4366 
 
 Surface and Volume Properties
  Accessible surface: 352.043  Positive charged surface: 197.854  Negative charged surface: 154.189  Volume: 164
  Hydrophobic surface: 257.141  Hydrophilic surface: 94.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01225867
ENAMINE-ZINC00159043