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PUBCHEM-ZINC05167020

 MMsINC code: MMs03219317
Type: Neutral
Formula: C17H28O
SMILES:   O=C(C)C1C2C3(CCC(C2)(CC3)C)C(CC1)(C)C
InChI:   InChI=1/C17H28O/c1-12(18)13-5-6-15(2,3)17-9-7-16(4,8-10-17)11-14(13)17/h13-14H,5-11H2,1-4H3/t13-,14-,16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=96.2167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.41 g/mol  logS: -6.21667  SlogP: 4.5982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315917  Sterimol/B1: 2.35182  Sterimol/B2: 3.28543  Sterimol/B3: 3.70751
  Sterimol/B4: 8.82783  Sterimol/L: 10.6026 
 
 Surface and Volume Properties
  Accessible surface: 445.71  Positive charged surface: 313.84  Negative charged surface: 131.871  Volume: 271.625
  Hydrophobic surface: 370.03  Hydrophilic surface: 75.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.