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ASINEX-ZINC03750828

 MMsINC code: MMs00290112
Type: Neutral
Formula: C13H12O3
SMILES:   O(C)c1c2c(cccc2)c(cc1)CC(O)=O
InChI:   InChI=1/C13H12O3/c1-16-12-7-6-9(8-13(14)15)10-4-2-3-5-11(10)12/h2-7H,8H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.236 g/mol  logS: -3.34401  SlogP: 2.47547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678861  Sterimol/B1: 3.00883  Sterimol/B2: 3.16284  Sterimol/B3: 3.19365
  Sterimol/B4: 6.76979  Sterimol/L: 12.6629 
 
 Surface and Volume Properties
  Accessible surface: 419.888  Positive charged surface: 267.291  Negative charged surface: 143.653  Volume: 208.375
  Hydrophobic surface: 325.601  Hydrophilic surface: 94.287
 
 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


MMs00290113
ASINEX-ZINC03750828