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NCID-ZINC01594746

 MMsINC code: MMs02249062
Type: Neutral
Formula: C12H19NO
SMILES:   OC(C(NC)(CC)C)c1ccccc1
InChI:   InChI=1/C12H19NO/c1-4-12(2,13-3)11(14)10-8-6-5-7-9-10/h5-9,11,13-14H,4H2,1-3H3/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9143 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: 0.154523  Sterimol/B1: 2.37425  Sterimol/B2: 3.17807  Sterimol/B3: 3.77587
  Sterimol/B4: 6.02151  Sterimol/L: 12.2119 
 
 Surface and Volume Properties
  Accessible surface: 392.331  Positive charged surface: 260.216  Negative charged surface: 132.115  Volume: 210.375
  Hydrophobic surface: 310.464  Hydrophilic surface: 81.867
 
 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


MMs02249063
NCID-ZINC01594746