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CHEMBRIDGE-ZINC02885609

 MMsINC code: MMs00735701
Type: Ionized
Formula: C15H23N2O4+
SMILES:   O1CC[NH+](CC1)CCCCCOc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H22N2O4/c18-17(19)14-4-6-15(7-5-14)21-11-3-1-2-8-16-9-12-20-13-10-16/h4-7H,1-3,8-13H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.359 g/mol  logS: -2.99578  SlogP: 1.059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206701  Sterimol/B1: 2.72176  Sterimol/B2: 2.79146  Sterimol/B3: 3.62553
  Sterimol/B4: 4.80168  Sterimol/L: 20.121 
 
 Surface and Volume Properties
  Accessible surface: 579.432  Positive charged surface: 407.778  Negative charged surface: 171.654  Volume: 292.5
  Hydrophobic surface: 454.185  Hydrophilic surface: 125.247
 
 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:


MMs00735700
CHEMBRIDGE-ZINC02885609