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NCID-ZINC01656357

 MMsINC code: MMs02294870
Type: Neutral
Formula: C12H17NO
SMILES:   O1CC(NCC1c1ccccc1)CC
InChI:   InChI=1/C12H17NO/c1-2-11-9-14-12(8-13-11)10-6-4-3-5-7-10/h3-7,11-13H,2,8-9H2,1H3/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.274 g/mol  logS: -1.94584  SlogP: 2.2216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096468  Sterimol/B1: 2.10943  Sterimol/B2: 3.61825  Sterimol/B3: 3.8525
  Sterimol/B4: 4.44421  Sterimol/L: 14.1823 
 
 Surface and Volume Properties
  Accessible surface: 418.388  Positive charged surface: 294.377  Negative charged surface: 124.011  Volume: 204.625
  Hydrophobic surface: 372.949  Hydrophilic surface: 45.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02294871
NCID-ZINC01656357