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CHEMBRIDGE-ZINC02494468

 MMsINC code: MMs00711242
Type: Ionized
Formula: C17H27N2O3+
SMILES:   O(CCCCCC[NH+]1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H26N2O3/c20-19(21)16-8-10-17(11-9-16)22-15-7-2-1-4-12-18-13-5-3-6-14-18/h8-11H,1-7,12-15H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.414 g/mol  logS: -3.66022  SlogP: 2.6028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184079  Sterimol/B1: 2.95483  Sterimol/B2: 3.0756  Sterimol/B3: 3.55394
  Sterimol/B4: 4.80485  Sterimol/L: 21.7314 
 
 Surface and Volume Properties
  Accessible surface: 619.721  Positive charged surface: 438.249  Negative charged surface: 181.472  Volume: 319
  Hydrophobic surface: 509.411  Hydrophilic surface: 110.31
 
 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:


MMs00711241
CHEMBRIDGE-ZINC02494468