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ENAMINE-ZINC03122179

 MMsINC code: MMs01290693
Type: Neutral
Formula: C12H16N2O4
SMILES:   O1CCN(CC1)CC(O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H16N2O4/c15-12(9-13-5-7-18-8-6-13)10-1-3-11(4-2-10)14(16)17/h1-4,12,15H,5-9H2/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.27 g/mol  logS: -2.1355  SlogP: 1.0559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648345  Sterimol/B1: 2.47589  Sterimol/B2: 3.48218  Sterimol/B3: 3.65348
  Sterimol/B4: 4.80223  Sterimol/L: 14.759 
 
 Surface and Volume Properties
  Accessible surface: 469.604  Positive charged surface: 296.16  Negative charged surface: 173.444  Volume: 231.875
  Hydrophobic surface: 334.544  Hydrophilic surface: 135.06
 
 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


MMs01290694
ENAMINE-ZINC03122179