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PUBCHEM-ZINC06487076

 MMsINC code: MMs03761888
Type: Neutral
Formula: C15H24O2
SMILES:   OC(=O)\C=C(/C=C/CC(CCC=C(C)C)C)\C
InChI:   InChI=1/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h6-7,10-11,13H,5,8-9H2,1-4H3,(H,16,17)/b10-6+,14-11+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=50.8383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.355 g/mol  logS: -5.27565  SlogP: 4.3461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513495  Sterimol/B1: 2.25913  Sterimol/B2: 3.00047  Sterimol/B3: 3.9477
  Sterimol/B4: 6.26992  Sterimol/L: 17.8422 
 
 Surface and Volume Properties
  Accessible surface: 531.322  Positive charged surface: 347.107  Negative charged surface: 184.215  Volume: 268.875
  Hydrophobic surface: 404.522  Hydrophilic surface: 126.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03761889
PUBCHEM-ZINC06487076