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PUBCHEM-ZINC05818751

 MMsINC code: MMs03397912
Type: Ionized
Formula: C14H22NO2+
SMILES:   Oc1c(cc(cc1C[NH3+])C(C)(C)C)C(=O)CC
InChI:   InChI=1/C14H21NO2/c1-5-12(16)11-7-10(14(2,3)4)6-9(8-15)13(11)17/h6-7,17H,5,8,15H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.335 g/mol  logS: -3.19708  SlogP: 2.2907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102126  Sterimol/B1: 2.57061  Sterimol/B2: 3.63698  Sterimol/B3: 3.66971
  Sterimol/B4: 8.95843  Sterimol/L: 11.9872 
 
 Surface and Volume Properties
  Accessible surface: 481.555  Positive charged surface: 366.545  Negative charged surface: 115.01  Volume: 250
  Hydrophobic surface: 301.192  Hydrophilic surface: 180.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03397911
PUBCHEM-ZINC05818751