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ENAMINE-ZINC03864775

 MMsINC code: MMs01526545
Type: Ionized
Formula: C10H9N2O5-
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1)CCC(=O)[O-]
InChI:   InChI=1/C10H10N2O5/c13-9(5-6-10(14)15)11-7-1-3-8(4-2-7)12(16)17/h1-4H,5-6H2,(H,11,13)(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.191 g/mol  logS: -2.39733  SlogP: 0.0634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00934047  Sterimol/B1: 2.36982  Sterimol/B2: 2.37144  Sterimol/B3: 2.69851
  Sterimol/B4: 4.89157  Sterimol/L: 15.8938 
 
 Surface and Volume Properties
  Accessible surface: 429.257  Positive charged surface: 191.12  Negative charged surface: 238.137  Volume: 200.875
  Hydrophobic surface: 206.887  Hydrophilic surface: 222.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs01526544
ENAMINE-ZINC03864775