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PUBCHEM-ZINC06092739

 MMsINC code: MMs03538898
Type: Neutral
Formula: C9H10N2O4
SMILES:   OCC(N)C(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H10N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8,12H,5,10H2/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=77.3333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -1.96884  SlogP: 0.0971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659874  Sterimol/B1: 2.49394  Sterimol/B2: 2.6906  Sterimol/B3: 3.29337
  Sterimol/B4: 5.25221  Sterimol/L: 12.4541 
 
 Surface and Volume Properties
  Accessible surface: 394.817  Positive charged surface: 202.279  Negative charged surface: 192.539  Volume: 183.75
  Hydrophobic surface: 174.567  Hydrophilic surface: 220.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03538899
PUBCHEM-ZINC06092739