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CHEMBRIDGE-ZINC04689319

 MMsINC code: MMs00777119
Type: Ionized
Formula: C13H22NO+
SMILES:   O(C)c1ccccc1C[NH+](CCCC)C
InChI:   InChI=1/C13H21NO/c1-4-5-10-14(2)11-12-8-6-7-9-13(12)15-3/h6-9H,4-5,10-11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -2.32652  SlogP: 1.7764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775574  Sterimol/B1: 3.42622  Sterimol/B2: 3.50411  Sterimol/B3: 4.13024
  Sterimol/B4: 4.82228  Sterimol/L: 14.7739 
 
 Surface and Volume Properties
  Accessible surface: 474.303  Positive charged surface: 378.694  Negative charged surface: 95.609  Volume: 240.125
  Hydrophobic surface: 426.79  Hydrophilic surface: 47.513
 
 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:


MMs00777118
CHEMBRIDGE-ZINC04689319