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NCID-ZINC01651247

 MMsINC code: MMs02290724
Type: Neutral
Formula: C16H28O4
SMILES:   O(C(=O)\C=C(/CC\C=C(/CCC(O)C(O)(C)C)\C)\C)C
InChI:   InChI=1/C16H28O4/c1-12(9-10-14(17)16(3,4)19)7-6-8-13(2)11-15(18)20-5/h7,11,14,17,19H,6,8-10H2,1-5H3/b12-7+,13-11+/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=77.5242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.396 g/mol  logS: -3.02182  SlogP: 2.7442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864772  Sterimol/B1: 2.2088  Sterimol/B2: 3.11021  Sterimol/B3: 5.41752
  Sterimol/B4: 6.06868  Sterimol/L: 17.6872 
 
 Surface and Volume Properties
  Accessible surface: 586.36  Positive charged surface: 421.409  Negative charged surface: 164.951  Volume: 305.625
  Hydrophobic surface: 435.014  Hydrophilic surface: 151.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.