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CHEMBRIDGE-ZINC03003452

 MMsINC code: MMs00751374
Type: Ionized
Formula: C14H24NO2+
SMILES:   O(CC[NH+](CCCC)C)c1ccc(OC)cc1
InChI:   InChI=1/C14H23NO2/c1-4-5-10-15(2)11-12-17-14-8-6-13(16-3)7-9-14/h6-9H,4-5,10-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.351 g/mol  logS: -2.40334  SlogP: 1.3888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108781  Sterimol/B1: 2.29885  Sterimol/B2: 3.21059  Sterimol/B3: 4.06821
  Sterimol/B4: 8.31532  Sterimol/L: 14.3531 
 
 Surface and Volume Properties
  Accessible surface: 523.147  Positive charged surface: 426.965  Negative charged surface: 96.1818  Volume: 266.875
  Hydrophobic surface: 458.509  Hydrophilic surface: 64.638
 
 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:


MMs00751373
CHEMBRIDGE-ZINC03003452