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PUBCHEM-ZINC02013453

 MMsINC code: MMs02850569
Type: Neutral
Formula: C12H19NO
SMILES:   OC(C(NC)C)(CC)c1ccccc1
InChI:   InChI=1/C12H19NO/c1-4-12(14,10(2)13-3)11-8-6-5-7-9-11/h5-10,13-14H,4H2,1-3H3/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -1.77903  SlogP: 2.2036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215487  Sterimol/B1: 2.36758  Sterimol/B2: 2.83788  Sterimol/B3: 3.96298
  Sterimol/B4: 7.33148  Sterimol/L: 10.6491 
 
 Surface and Volume Properties
  Accessible surface: 403.339  Positive charged surface: 286.86  Negative charged surface: 116.479  Volume: 213.75
  Hydrophobic surface: 327.709  Hydrophilic surface: 75.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs02850570
PUBCHEM-ZINC02013453