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PUBCHEM-ZINC05977957

 MMsINC code: MMs03473336
Type: Neutral
Formula: C18H30O
SMILES:   O(CC)C1(CC2CCC1(C)C2(C)C)C#CCCCC
InChI:   InChI=1/C18H30O/c1-6-8-9-10-12-18(19-7-2)14-15-11-13-17(18,5)16(15,3)4/h15H,6-9,11,13-14H2,1-5H3/t15-,17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=86.5348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.437 g/mol  logS: -5.65818  SlogP: 4.80151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155019  Sterimol/B1: 3.13083  Sterimol/B2: 4.03559  Sterimol/B3: 4.93234
  Sterimol/B4: 6.85304  Sterimol/L: 14.9627 
 
 Surface and Volume Properties
  Accessible surface: 544.127  Positive charged surface: 416.069  Negative charged surface: 128.058  Volume: 306.25
  Hydrophobic surface: 448.691  Hydrophilic surface: 95.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.