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PUBCHEM-ZINC04662566

 MMsINC code: MMs03149174
Type: Neutral
Formula: C10H10N2O5
SMILES:   OC(=O)CCC(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H10N2O5/c13-9(5-6-10(14)15)11-7-3-1-2-4-8(7)12(16)17/h1-4H,5-6H2,(H,11,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=46.4625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.199 g/mol  logS: -2.13688  SlogP: 1.3981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233808  Sterimol/B1: 2.55258  Sterimol/B2: 2.65495  Sterimol/B3: 3.05037
  Sterimol/B4: 6.71875  Sterimol/L: 14.4061 
 
 Surface and Volume Properties
  Accessible surface: 429.856  Positive charged surface: 222.331  Negative charged surface: 207.525  Volume: 197.625
  Hydrophobic surface: 225.813  Hydrophilic surface: 204.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03149175
PUBCHEM-ZINC04662566