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CHEMBLOCK-ZINC04687225

 MMsINC code: MMs00569225
Type: Neutral
Formula: C12H12N2O5
SMILES:   O=C1CC(C([N+](=O)[O-])CC1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H12N2O5/c15-10-4-5-12(14(18)19)11(7-10)8-2-1-3-9(6-8)13(16)17/h1-3,6,11-12H,4-5,7H2/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=91.5903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.237 g/mol  logS: -3.29121  SlogP: 2.0767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139245  Sterimol/B1: 2.53151  Sterimol/B2: 3.45518  Sterimol/B3: 3.874
  Sterimol/B4: 6.10581  Sterimol/L: 13.2602 
 
 Surface and Volume Properties
  Accessible surface: 428.861  Positive charged surface: 191.157  Negative charged surface: 237.703  Volume: 220.125
  Hydrophobic surface: 251.017  Hydrophilic surface: 177.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.