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ENAMINE-ZINC03450025

 MMsINC code: MMs01449831
Type: Neutral
Formula: C15H18N2O6
SMILES:   O(CC(OCC(=O)NC1CCCC1)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H18N2O6/c18-14(16-11-5-1-2-6-11)9-23-15(19)10-22-13-8-4-3-7-12(13)17(20)21/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,16,18)

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Potential Energy
Epot(MMFF94)=84.8104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.317 g/mol  logS: -3.76215  SlogP: 1.5756  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0192649  Sterimol/B1: 3.33195  Sterimol/B2: 3.33495  Sterimol/B3: 3.41515
  Sterimol/B4: 5.91216  Sterimol/L: 19.3571 
 
 Surface and Volume Properties
  Accessible surface: 587.894  Positive charged surface: 360.949  Negative charged surface: 226.945  Volume: 288.375
  Hydrophobic surface: 425.767  Hydrophilic surface: 162.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.