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NCID-ZINC01722935

 MMsINC code: MMs02347284
Type: Neutral
Formula: C10H13ClN2O3
SMILES:   Clc1cc([N+](=O)[O-])ccc1OCCCCN
InChI:   InChI=1/C10H13ClN2O3/c11-9-7-8(13(14)15)3-4-10(9)16-6-2-1-5-12/h3-4,7H,1-2,5-6,12H2

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Potential Energy
Epot(MMFF94)=47.6688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.678 g/mol  logS: -3.05468  SlogP: 2.3659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163787  Sterimol/B1: 2.39506  Sterimol/B2: 2.43257  Sterimol/B3: 2.55058
  Sterimol/B4: 6.45598  Sterimol/L: 16.1703 
 
 Surface and Volume Properties
  Accessible surface: 464.671  Positive charged surface: 250.492  Negative charged surface: 214.18  Volume: 215.125
  Hydrophobic surface: 314.133  Hydrophilic surface: 150.538
 
 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


MMs02347285
NCID-ZINC01722935