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NCID-ZINC01700821

 MMsINC code: MMs02330431
Type: Neutral
Formula: C12H18N2O4
SMILES:   OCCN(Cc1cc([N+](=O)[O-])ccc1C)CCO
InChI:   InChI=1/C12H18N2O4/c1-10-2-3-12(14(17)18)8-11(10)9-13(4-6-15)5-7-16/h2-3,8,15-16H,4-7,9H2,1H3

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Potential Energy
Epot(MMFF94)=91.4422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.286 g/mol  logS: -2.1154  SlogP: 0.95622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17974  Sterimol/B1: 2.46057  Sterimol/B2: 3.10413  Sterimol/B3: 4.10236
  Sterimol/B4: 7.06919  Sterimol/L: 12.8817 
 
 Surface and Volume Properties
  Accessible surface: 457.902  Positive charged surface: 303.286  Negative charged surface: 154.617  Volume: 239.75
  Hydrophobic surface: 291.973  Hydrophilic surface: 165.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02330432
NCID-ZINC01700821