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CHEMBRIDGE-ZINC04868964

 MMsINC code: MMs00806846
Type: Ionized
Formula: C13H19N2O4+
SMILES:   O1CC[NH+](CC1)CCCOc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H18N2O4/c16-15(17)12-3-1-4-13(11-12)19-8-2-5-14-6-9-18-10-7-14/h1,3-4,11H,2,5-10H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.305 g/mol  logS: -2.59224  SlogP: 0.2788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305498  Sterimol/B1: 2.50248  Sterimol/B2: 2.969  Sterimol/B3: 3.44387
  Sterimol/B4: 6.2866  Sterimol/L: 17.2179 
 
 Surface and Volume Properties
  Accessible surface: 518.007  Positive charged surface: 355.811  Negative charged surface: 162.196  Volume: 256.625
  Hydrophobic surface: 392.835  Hydrophilic surface: 125.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00806845
CHEMBRIDGE-ZINC04868964