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CHEMBRIDGE-ZINC04819238

 MMsINC code: MMs00791265
Type: Neutral
Formula: C13H18N2O4
SMILES:   O(CC(O)CN1CCCC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H18N2O4/c16-12(9-14-7-1-2-8-14)10-19-13-5-3-11(4-6-13)15(17)18/h3-6,12,16H,1-2,7-10H2/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=78.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.297 g/mol  logS: -2.47322  SlogP: 1.4303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305503  Sterimol/B1: 2.64024  Sterimol/B2: 2.84625  Sterimol/B3: 3.40932
  Sterimol/B4: 4.67548  Sterimol/L: 17.3417 
 
 Surface and Volume Properties
  Accessible surface: 506.937  Positive charged surface: 322.613  Negative charged surface: 184.324  Volume: 248.375
  Hydrophobic surface: 384.426  Hydrophilic surface: 122.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00791266
CHEMBRIDGE-ZINC04819238