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NCID-ZINC05664266

 MMsINC code: MMs02485014
Type: Neutral
Formula: C16H24O6
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C=CC1OCCCCC=C
InChI:   InChI=1/C16H24O6/c1-4-5-6-7-10-19-16-9-8-14(21-13(3)18)15(22-16)11-20-12(2)17/h4,8-9,14-16H,1,5-7,10-11H2,2-3H3/t14-,15+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=33.0232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.362 g/mol  logS: -2.96431  SlogP: 2.1352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109184  Sterimol/B1: 2.39412  Sterimol/B2: 3.29105  Sterimol/B3: 5.16007
  Sterimol/B4: 9.50436  Sterimol/L: 17.0556 
 
 Surface and Volume Properties
  Accessible surface: 622.939  Positive charged surface: 407.077  Negative charged surface: 215.862  Volume: 311.375
  Hydrophobic surface: 448.393  Hydrophilic surface: 174.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.