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PUBCHEM-ZINC06059880

 MMsINC code: MMs03517854
Type: Neutral
Formula: C14H20N2O4
SMILES:   O(CC(O)CN1CCCCC1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H20N2O4/c17-12(10-15-8-4-1-5-9-15)11-20-14-7-3-2-6-13(14)16(18)19/h2-3,6-7,12,17H,1,4-5,8-11H2/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=80.6614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -2.67499  SlogP: 1.8204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440737  Sterimol/B1: 2.8274  Sterimol/B2: 3.43448  Sterimol/B3: 4.10134
  Sterimol/B4: 5.78085  Sterimol/L: 16.2826 
 
 Surface and Volume Properties
  Accessible surface: 527.603  Positive charged surface: 345.503  Negative charged surface: 182.1  Volume: 266.875
  Hydrophobic surface: 410.624  Hydrophilic surface: 116.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03517855
PUBCHEM-ZINC06059880