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ENAMINE-ZINC00289775

 MMsINC code: MMs01228128
Type: Neutral
Formula: C12H21NO
SMILES:   OCC(N)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H21NO/c13-11(7-14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11,14H,1-7,13H2/t8-,9+,10-,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=51.7392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -2.79708  SlogP: 1.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31356  Sterimol/B1: 2.63201  Sterimol/B2: 3.2314  Sterimol/B3: 4.6286
  Sterimol/B4: 4.95083  Sterimol/L: 10.8351 
 
 Surface and Volume Properties
  Accessible surface: 381.386  Positive charged surface: 316.06  Negative charged surface: 65.3256  Volume: 203.375
  Hydrophobic surface: 286.035  Hydrophilic surface: 95.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01228129
ENAMINE-ZINC00289775