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KEYORGANICS-ZINC04108812

 MMsINC code: MMs02124237
Type: Neutral
Formula: C13H12N2O6
SMILES:   O(Cc1ccc([N+](=O)[O-])cc1)C=1C(=O)NCCC=1C(O)=O
InChI:   InChI=1/C13H12N2O6/c16-12-11(10(13(17)18)5-6-14-12)21-7-8-1-3-9(4-2-8)15(19)20/h1-4H,5-7H2,(H,14,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=58.2834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.247 g/mol  logS: -2.94966  SlogP: 1.2364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372747  Sterimol/B1: 2.64005  Sterimol/B2: 3.05859  Sterimol/B3: 3.23658
  Sterimol/B4: 6.73067  Sterimol/L: 15.4213 
 
 Surface and Volume Properties
  Accessible surface: 487.79  Positive charged surface: 274.596  Negative charged surface: 213.195  Volume: 244.75
  Hydrophobic surface: 250.842  Hydrophilic surface: 236.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02124238
KEYORGANICS-ZINC04108812