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NCID-ZINC04521709

 MMsINC code: MMs02388976
Type: Neutral
Formula: C15H26O
SMILES:   OC(CC\C=C(\CCC=C(C)C)/C)(C=C)C
InChI:   InChI=1/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=54.5119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.372 g/mol  logS: -3.93292  SlogP: 4.3963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993782  Sterimol/B1: 2.29533  Sterimol/B2: 4.2052  Sterimol/B3: 4.45807
  Sterimol/B4: 6.27982  Sterimol/L: 14.4992 
 
 Surface and Volume Properties
  Accessible surface: 507.698  Positive charged surface: 341.418  Negative charged surface: 166.28  Volume: 266.25
  Hydrophobic surface: 401.283  Hydrophilic surface: 106.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.