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CHEMBRIDGE-ZINC02845042

 MMsINC code: MMs00725350
Type: Ionized
Formula: C13H22NO+
SMILES:   O(CC[NH2+]C)c1ccccc1C(C)(C)C
InChI:   InChI=1/C13H21NO/c1-13(2,3)11-7-5-6-8-12(11)15-10-9-14-4/h5-8,14H,9-10H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -2.88394  SlogP: 1.5561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119986  Sterimol/B1: 2.54437  Sterimol/B2: 3.58922  Sterimol/B3: 3.71948
  Sterimol/B4: 7.71018  Sterimol/L: 12.6731 
 
 Surface and Volume Properties
  Accessible surface: 456.523  Positive charged surface: 349.936  Negative charged surface: 106.588  Volume: 239.75
  Hydrophobic surface: 362.093  Hydrophilic surface: 94.43
 
 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:


MMs00725349
CHEMBRIDGE-ZINC02845042