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ASINEX-ZINC00332977

 MMsINC code: MMs00119885
Type: Ionized
Formula: C12H10NO3-
SMILES:   O(C)c1cc2nc(C)c(cc2cc1)C(=O)[O-]
InChI:   InChI=1/C12H11NO3/c1-7-10(12(14)15)5-8-3-4-9(16-2)6-11(8)13-7/h3-6H,1-2H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.216 g/mol  logS: -2.56704  SlogP: 0.91532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128705  Sterimol/B1: 2.35632  Sterimol/B2: 2.4253  Sterimol/B3: 2.51252
  Sterimol/B4: 6.08941  Sterimol/L: 13.8012 
 
 Surface and Volume Properties
  Accessible surface: 415.567  Positive charged surface: 246.229  Negative charged surface: 164.028  Volume: 200.375
  Hydrophobic surface: 309.03  Hydrophilic surface: 106.537
 
 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:


MMs00119884
ASINEX-ZINC00332977