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ASINEX-ZINC02562424

 MMsINC code: MMs00274834
Type: Neutral
Formula: C9H10O3
SMILES:   O(C)c1ccc(cc1C)C(O)=O
InChI:   InChI=1/C9H10O3/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.176 g/mol  logS: -1.56513  SlogP: 1.70182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243507  Sterimol/B1: 2.23028  Sterimol/B2: 2.38052  Sterimol/B3: 2.51182
  Sterimol/B4: 6.20289  Sterimol/L: 11.7612 
 
 Surface and Volume Properties
  Accessible surface: 358.842  Positive charged surface: 242.202  Negative charged surface: 116.64  Volume: 160.25
  Hydrophobic surface: 259.48  Hydrophilic surface: 99.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00274835
ASINEX-ZINC02562424