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PUBCHEM-ZINC00279394

 MMsINC code: MMs02649638
Type: Ionized
Formula: C13H20NO+
SMILES:   Oc1cc(ccc1)C[NH+](CC(C)=C)CC
InChI:   InChI=1/C13H19NO/c1-4-14(9-11(2)3)10-12-6-5-7-13(15)8-12/h5-8,15H,2,4,9-10H2,1,3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.309 g/mol  logS: -1.71038  SlogP: 1.6395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215006  Sterimol/B1: 2.48315  Sterimol/B2: 2.50455  Sterimol/B3: 4.61414
  Sterimol/B4: 6.84694  Sterimol/L: 12.5146 
 
 Surface and Volume Properties
  Accessible surface: 452.493  Positive charged surface: 302.066  Negative charged surface: 150.427  Volume: 236
  Hydrophobic surface: 343.683  Hydrophilic surface: 108.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02649637
PUBCHEM-ZINC00279394