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PUBCHEM-ZINC05601534

 MMsINC code: MMs03320831
Type: Neutral
Formula: C17H28O2
SMILES:   OC(=O)CCCC\C=C(\C)/C1C(C)(C)C1C=C(C)C
InChI:   InChI=1/C17H28O2/c1-12(2)11-14-16(17(14,4)5)13(3)9-7-6-8-10-15(18)19/h9,11,14,16H,6-8,10H2,1-5H3,(H,18,19)/b13-9+/t14-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=62.7175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.409 g/mol  logS: -5.46207  SlogP: 4.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118334  Sterimol/B1: 2.55459  Sterimol/B2: 2.8395  Sterimol/B3: 4.88459
  Sterimol/B4: 8.05023  Sterimol/L: 15.6862 
 
 Surface and Volume Properties
  Accessible surface: 538.332  Positive charged surface: 367.53  Negative charged surface: 170.801  Volume: 300.625
  Hydrophobic surface: 429.479  Hydrophilic surface: 108.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03320832
PUBCHEM-ZINC05601534