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ENAMINE-ZINC03306816

 MMsINC code: MMs01361614
Type: Ionized
Formula: C14H22NO2+
SMILES:   o1cccc1C(=O)C[NH+](CC)C1CCCCC1
InChI:   InChI=1/C14H21NO2/c1-2-15(12-7-4-3-5-8-12)11-13(16)14-9-6-10-17-14/h6,9-10,12H,2-5,7-8,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.335 g/mol  logS: -3.11321  SlogP: 1.6998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145752  Sterimol/B1: 2.38562  Sterimol/B2: 3.46056  Sterimol/B3: 3.88929
  Sterimol/B4: 7.68056  Sterimol/L: 14.0307 
 
 Surface and Volume Properties
  Accessible surface: 489.969  Positive charged surface: 335.597  Negative charged surface: 154.372  Volume: 256.125
  Hydrophobic surface: 432.08  Hydrophilic surface: 57.889
 
 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:


MMs01361613
ENAMINE-ZINC03306816