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PUBCHEM-ZINC00215708

 MMsINC code: MMs02640671
Type: Neutral
Formula: C12H18N2O3
SMILES:   OCCN(Cc1ccc([N+](=O)[O-])cc1)CCC
InChI:   InChI=1/C12H18N2O3/c1-2-7-13(8-9-15)10-11-3-5-12(6-4-11)14(16)17/h3-6,15H,2,7-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.287 g/mol  logS: -2.373  SlogP: 2.0655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128988  Sterimol/B1: 1.969  Sterimol/B2: 2.71545  Sterimol/B3: 4.0747
  Sterimol/B4: 8.68132  Sterimol/L: 12.3765 
 
 Surface and Volume Properties
  Accessible surface: 472.706  Positive charged surface: 298.94  Negative charged surface: 173.765  Volume: 234.75
  Hydrophobic surface: 322.037  Hydrophilic surface: 150.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02640672
PUBCHEM-ZINC00215708