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NCID-ZINC01675047

 MMsINC code: MMs02310422
Type: Neutral
Formula: C14H25NO
SMILES:   O=C(NCC(C)C)C1CC(=CC(C)C1C)C
InChI:   InChI=1/C14H25NO/c1-9(2)8-15-14(16)13-7-10(3)6-11(4)12(13)5/h6,9,11-13H,7-8H2,1-5H3,(H,15,16)/t11-,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=26.0016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.36 g/mol  logS: -2.5449  SlogP: 2.997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798357  Sterimol/B1: 2.39738  Sterimol/B2: 3.52354  Sterimol/B3: 3.61882
  Sterimol/B4: 7.02041  Sterimol/L: 14.1877 
 
 Surface and Volume Properties
  Accessible surface: 489.176  Positive charged surface: 349.194  Negative charged surface: 139.982  Volume: 254
  Hydrophobic surface: 368.628  Hydrophilic surface: 120.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.