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CHEMBRIDGE-ZINC02822312

 MMsINC code: MMs00719205
Type: Ionized
Formula: C13H22NO+
SMILES:   O(CCC[NH+](C)C)c1c(cccc1C)C
InChI:   InChI=1/C13H21NO/c1-11-7-5-8-12(2)13(11)15-10-6-9-14(3)4/h5,7-8H,6,9-10H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -1.83147  SlogP: 1.21684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649108  Sterimol/B1: 2.25479  Sterimol/B2: 2.3867  Sterimol/B3: 3.91646
  Sterimol/B4: 7.33837  Sterimol/L: 14.58 
 
 Surface and Volume Properties
  Accessible surface: 476.349  Positive charged surface: 372.658  Negative charged surface: 103.691  Volume: 240.875
  Hydrophobic surface: 412.635  Hydrophilic surface: 63.714
 
 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:


MMs00719204
CHEMBRIDGE-ZINC02822312