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NCID-ZINC05811327

 MMsINC code: MMs02500743
Type: Neutral
Formula: C16H27NO
SMILES:   O=CNC1(CCC(CC1)/C(=C/C=C/C(C)C)/C)C
InChI:   InChI=1/C16H27NO/c1-13(2)6-5-7-14(3)15-8-10-16(4,11-9-15)17-12-18/h5-7,12-13,15H,8-11H2,1-4H3,(H,17,18)/b6-5+,14-7+/t15-,16+

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Potential Energy
Epot(MMFF94)=45.5415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.398 g/mol  logS: -4.95954  SlogP: 3.8398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749005  Sterimol/B1: 2.19099  Sterimol/B2: 3.79044  Sterimol/B3: 4.25724
  Sterimol/B4: 4.71816  Sterimol/L: 15.8314 
 
 Surface and Volume Properties
  Accessible surface: 531.807  Positive charged surface: 385.141  Negative charged surface: 146.666  Volume: 283.5
  Hydrophobic surface: 408.173  Hydrophilic surface: 123.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.