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ASINEX-ZINC00873735

 MMsINC code: MMs00202896
Type: Neutral
Formula: C9H10O3
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.88121  SlogP: 2.16362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603068  Sterimol/B1: 2.32189  Sterimol/B2: 2.65969  Sterimol/B3: 3.11589
  Sterimol/B4: 6.1197  Sterimol/L: 11.0997 
 
 Surface and Volume Properties
  Accessible surface: 371.082  Positive charged surface: 224.054  Negative charged surface: 147.028  Volume: 160.75
  Hydrophobic surface: 233.047  Hydrophilic surface: 138.035
 
 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


MMs00202897
ASINEX-ZINC00873735