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NCID-ZINC05395497

 MMsINC code: MMs02458746
Type: Neutral
Formula: C12H23NO
SMILES:   OC1CC2C(CC1N(C)C)CCCC2
InChI:   InChI=1/C12H23NO/c1-13(2)11-7-9-5-3-4-6-10(9)8-12(11)14/h9-12,14H,3-8H2,1-2H3/t9-,10+,11+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=75.1442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -2.20065  SlogP: 1.8777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195736  Sterimol/B1: 3.12626  Sterimol/B2: 3.90231  Sterimol/B3: 3.90573
  Sterimol/B4: 4.41065  Sterimol/L: 11.2604 
 
 Surface and Volume Properties
  Accessible surface: 403.334  Positive charged surface: 355.355  Negative charged surface: 47.9785  Volume: 218
  Hydrophobic surface: 371.571  Hydrophilic surface: 31.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02458747
NCID-ZINC05395497