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ASINEX-ZINC04299722

 MMsINC code: MMs00323481
Type: Neutral
Formula: C14H18N2O4
SMILES:   O(C(=O)C1CCN(CC1)c1ccc([N+](=O)[O-])cc1)CC
InChI:   InChI=1/C14H18N2O4/c1-2-20-14(17)11-7-9-15(10-8-11)12-3-5-13(6-4-12)16(18)19/h3-6,11H,2,7-10H2,1H3

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Potential Energy
Epot(MMFF94)=101.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.308 g/mol  logS: -3.14676  SlogP: 2.3743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305285  Sterimol/B1: 2.56496  Sterimol/B2: 2.79547  Sterimol/B3: 3.63264
  Sterimol/B4: 5.10373  Sterimol/L: 17.91 
 
 Surface and Volume Properties
  Accessible surface: 514.245  Positive charged surface: 318.121  Negative charged surface: 196.125  Volume: 259.875
  Hydrophobic surface: 365.499  Hydrophilic surface: 148.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.