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PUBCHEM-ZINC05854280

 MMsINC code: MMs03418704
Type: Neutral
Formula: C17H30O3
SMILES:   O1CCCC1CCC(CCC\C(=C/C(OCC)=O)\C)C
InChI:   InChI=1/C17H30O3/c1-4-19-17(18)13-15(3)8-5-7-14(2)10-11-16-9-6-12-20-16/h13-14,16H,4-12H2,1-3H3/b15-13-/t14-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=56.4667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.424 g/mol  logS: -4.51695  SlogP: 4.2614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474616  Sterimol/B1: 2.49909  Sterimol/B2: 2.85989  Sterimol/B3: 3.79328
  Sterimol/B4: 9.2652  Sterimol/L: 17.1267 
 
 Surface and Volume Properties
  Accessible surface: 616.62  Positive charged surface: 477.013  Negative charged surface: 139.607  Volume: 314.25
  Hydrophobic surface: 538.867  Hydrophilic surface: 77.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.