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CHEMBRIDGE-ZINC02824892

 MMsINC code: MMs00720648
Type: Ionized
Formula: C14H22NO+
SMILES:   O(CCC[NH+](C)C)c1ccccc1CC=C
InChI:   InChI=1/C14H21NO/c1-4-8-13-9-5-6-10-14(13)16-12-7-11-15(2)3/h4-6,9-10H,1,7-8,11-12H2,2-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.336 g/mol  logS: -2.66869  SlogP: 1.32847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614462  Sterimol/B1: 2.0997  Sterimol/B2: 4.50779  Sterimol/B3: 4.60348
  Sterimol/B4: 6.12716  Sterimol/L: 14.4977 
 
 Surface and Volume Properties
  Accessible surface: 513.374  Positive charged surface: 392.096  Negative charged surface: 121.278  Volume: 255
  Hydrophobic surface: 405.22  Hydrophilic surface: 108.154
 
 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:


MMs00720647
CHEMBRIDGE-ZINC02824892