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NCID-ZINC04794966

 MMsINC code: MMs02406908
Type: Neutral
Formula: C14H23NO
SMILES:   O=C(NCC(C)=C)C1CC(=CC(C)C1C)C
InChI:   InChI=1/C14H23NO/c1-9(2)8-15-14(16)13-7-10(3)6-11(4)12(13)5/h6,11-13H,1,7-8H2,2-5H3,(H,15,16)/t11-,12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=35.4717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -2.32733  SlogP: 2.9171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937474  Sterimol/B1: 2.55928  Sterimol/B2: 3.13216  Sterimol/B3: 3.59018
  Sterimol/B4: 6.3869  Sterimol/L: 13.9547 
 
 Surface and Volume Properties
  Accessible surface: 481.058  Positive charged surface: 335.576  Negative charged surface: 145.482  Volume: 250
  Hydrophobic surface: 363.522  Hydrophilic surface: 117.536
 
 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.