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CHEMBRIDGE-ZINC04989889

 MMsINC code: MMs00822177
Type: Neutral
Formula: C12H18N2O3
SMILES:   O(CCN(CC)CC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H18N2O3/c1-3-13(4-2)9-10-17-12-8-6-5-7-11(12)14(15)16/h5-8H,3-4,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.287 g/mol  logS: -2.7778  SlogP: 2.3154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150456  Sterimol/B1: 2.05095  Sterimol/B2: 2.56261  Sterimol/B3: 5.61827
  Sterimol/B4: 6.35467  Sterimol/L: 12.5891 
 
 Surface and Volume Properties
  Accessible surface: 468.99  Positive charged surface: 298.482  Negative charged surface: 170.508  Volume: 235.375
  Hydrophobic surface: 362.498  Hydrophilic surface: 106.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00822178
CHEMBRIDGE-ZINC04989889