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ASINEX-ZINC00489429

 MMsINC code: MMs00137187
Type: Ionized
Formula: C12H12NO4-
SMILES:   O(C)c1c2c(n(C)c(c2)C(=O)[O-])c(OC)cc1
InChI:   InChI=1/C12H13NO4/c1-13-8(12(14)15)6-7-9(16-2)4-5-10(17-3)11(7)13/h4-6H,1-3H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.231 g/mol  logS: -2.05232  SlogP: 0.9182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553873  Sterimol/B1: 2.10934  Sterimol/B2: 3.40241  Sterimol/B3: 5.26559
  Sterimol/B4: 5.84377  Sterimol/L: 11.6683 
 
 Surface and Volume Properties
  Accessible surface: 429.278  Positive charged surface: 293.167  Negative charged surface: 130.852  Volume: 215.5
  Hydrophobic surface: 325.329  Hydrophilic surface: 103.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00137186
ASINEX-ZINC00489429