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CHEMBRIDGE-ZINC04843115

 MMsINC code: MMs00800540
Type: Ionized
Formula: C12H19N2O3+
SMILES:   O(CC[NH+](CC)CC)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H18N2O3/c1-3-13(4-2)8-9-17-12-7-5-6-11(10-12)14(15)16/h5-7,10H,3-4,8-9H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.295 g/mol  logS: -2.75341  SlogP: 0.8983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103504  Sterimol/B1: 2.54942  Sterimol/B2: 2.83546  Sterimol/B3: 5.1219
  Sterimol/B4: 6.20767  Sterimol/L: 13.3407 
 
 Surface and Volume Properties
  Accessible surface: 486.899  Positive charged surface: 301.287  Negative charged surface: 185.612  Volume: 242.25
  Hydrophobic surface: 341.636  Hydrophilic surface: 145.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00800539
CHEMBRIDGE-ZINC04843115