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ASINEX-ZINC00873735

 MMsINC code: MMs00202897
Type: Ionized
Formula: C9H9O3-
SMILES:   o1c(cc(C(=O)[O-])c1C)C1CC1
InChI:   InChI=1/C9H10O3/c1-5-7(9(10)11)4-8(12-5)6-2-3-6/h4,6H,2-3H2,1H3,(H,10,11)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.168 g/mol  logS: -2.14166  SlogP: 0.82892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634585  Sterimol/B1: 2.487  Sterimol/B2: 2.88377  Sterimol/B3: 3.14083
  Sterimol/B4: 6.35005  Sterimol/L: 10.967 
 
 Surface and Volume Properties
  Accessible surface: 360.089  Positive charged surface: 199.448  Negative charged surface: 160.641  Volume: 158.375
  Hydrophobic surface: 225.181  Hydrophilic surface: 134.908
 
 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:


MMs00202896
ASINEX-ZINC00873735