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PUBCHEM-ZINC02013454

 MMsINC code: MMs02850571
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)=66.7687 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: 0.212723  Sterimol/B1: 2.33285  Sterimol/B2: 2.80343  Sterimol/B3: 4.0999
  Sterimol/B4: 6.72778  Sterimol/L: 12.0857 
 
 Surface and Volume Properties
  Accessible surface: 407.957  Positive charged surface: 289.9  Negative charged surface: 118.057  Volume: 213.75
  Hydrophobic surface: 330.478  Hydrophilic surface: 77.479
 
 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


MMs02850572
PUBCHEM-ZINC02013454