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NCID-ZINC05487540

 MMsINC code: MMs02465667
Type: Neutral
Formula: C12H18N2O3
SMILES:   O(CCCCCC)c1cc([N+](=O)[O-])c(N)cc1
InChI:   InChI=1/C12H18N2O3/c1-2-3-4-5-8-17-10-6-7-11(13)12(9-10)14(15)16/h6-7,9H,2-5,8,13H2,1H3

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Potential Energy
Epot(MMFF94)=61.1497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.287 g/mol  logS: -4.02101  SlogP: 3.1361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015406  Sterimol/B1: 2.40655  Sterimol/B2: 2.46216  Sterimol/B3: 4.24038
  Sterimol/B4: 4.3218  Sterimol/L: 17.2924 
 
 Surface and Volume Properties
  Accessible surface: 494.297  Positive charged surface: 319.333  Negative charged surface: 174.965  Volume: 234.125
  Hydrophobic surface: 339.47  Hydrophilic surface: 154.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.