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CHEMBRIDGE-ZINC02880329

 MMsINC code: MMs00733405
Type: Ionized
Formula: C18H30NO2+
SMILES:   O(CCCCCC[NH+]1CCCCC1)c1ccccc1OC
InChI:   InChI=1/C18H29NO2/c1-20-17-11-5-6-12-18(17)21-16-10-3-2-7-13-19-14-8-4-9-15-19/h5-6,11-12H,2-4,7-10,13-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.443 g/mol  logS: -2.92037  SlogP: 2.7032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202984  Sterimol/B1: 2.51306  Sterimol/B2: 2.96824  Sterimol/B3: 3.63003
  Sterimol/B4: 7.51233  Sterimol/L: 20.1161 
 
 Surface and Volume Properties
  Accessible surface: 632.509  Positive charged surface: 520.534  Negative charged surface: 111.975  Volume: 327
  Hydrophobic surface: 598.615  Hydrophilic surface: 33.894
 
 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:


MMs00733404
CHEMBRIDGE-ZINC02880329