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CHEMBRIDGE-ZINC02494385

 MMsINC code: MMs00711212
Type: Ionized
Formula: C14H21N2O3+
SMILES:   O(CCC[NH+]1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H20N2O3/c17-16(18)13-5-7-14(8-6-13)19-12-4-11-15-9-2-1-3-10-15/h5-8H,1-4,9-12H2/p+1

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Potential Energy
Epot(MMFF94)=48.4025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.333 g/mol  logS: -3.05491  SlogP: 1.4325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287985  Sterimol/B1: 2.6312  Sterimol/B2: 2.90443  Sterimol/B3: 3.64287
  Sterimol/B4: 4.77307  Sterimol/L: 18.1489 
 
 Surface and Volume Properties
  Accessible surface: 526.971  Positive charged surface: 354.664  Negative charged surface: 172.307  Volume: 265.375
  Hydrophobic surface: 416.644  Hydrophilic surface: 110.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00711211
CHEMBRIDGE-ZINC02494385