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ASINEX-ZINC00095923

 MMsINC code: MMs00074085
Type: Neutral
Formula: C12H13NO3
SMILES:   O(C)c1cc2c(n(C)c(C)c2C(O)=O)cc1
InChI:   InChI=1/C12H13NO3/c1-7-11(12(14)15)9-6-8(16-3)4-5-10(9)13(7)2/h4-6H,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -1.90196  SlogP: 2.55272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329084  Sterimol/B1: 2.7894  Sterimol/B2: 2.9494  Sterimol/B3: 4.58711
  Sterimol/B4: 5.45738  Sterimol/L: 12.7848 
 
 Surface and Volume Properties
  Accessible surface: 434.455  Positive charged surface: 281.442  Negative charged surface: 147.478  Volume: 210.25
  Hydrophobic surface: 328.736  Hydrophilic surface: 105.719
 
 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


MMs00074086
ASINEX-ZINC00095923