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PUBCHEM-ZINC00240971

 MMsINC code: MMs02644697
Type: Ionized
Formula: C12H17N2O3+
SMILES:   OC1CC[NH+](CC1)Cc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H16N2O3/c15-12-4-6-13(7-5-12)9-10-2-1-3-11(8-10)14(16)17/h1-3,8,12,15H,4-7,9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.279 g/mol  logS: -2.37201  SlogP: 0.4008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168969  Sterimol/B1: 2.65225  Sterimol/B2: 3.43546  Sterimol/B3: 4.32436
  Sterimol/B4: 6.38513  Sterimol/L: 12.8755 
 
 Surface and Volume Properties
  Accessible surface: 453.087  Positive charged surface: 282.009  Negative charged surface: 171.078  Volume: 228.875
  Hydrophobic surface: 301.458  Hydrophilic surface: 151.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02644696
PUBCHEM-ZINC00240971