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PUBCHEM-ZINC05633151

 MMsINC code: MMs03330382
Type: Ionized
Formula: C13H22NO+
SMILES:   O(CC[NH2+]C)c1ccccc1CC(C)C
InChI:   InChI=1/C13H21NO/c1-11(2)10-12-6-4-5-7-13(12)15-9-8-14-3/h4-7,11,14H,8-10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -2.88394  SlogP: 1.45707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121821  Sterimol/B1: 2.33898  Sterimol/B2: 3.23664  Sterimol/B3: 4.12211
  Sterimol/B4: 7.70652  Sterimol/L: 12.5612 
 
 Surface and Volume Properties
  Accessible surface: 467.572  Positive charged surface: 361.756  Negative charged surface: 105.817  Volume: 240.875
  Hydrophobic surface: 379.441  Hydrophilic surface: 88.131
 
 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:


MMs03330381
PUBCHEM-ZINC05633151