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NCID-ZINC05022826

 MMsINC code: MMs02429045
Type: Neutral
Formula: C17H30O5
SMILES:   O1CCCCC1OC\C=C(\CCC(OC(=O)C)C(O)(C)C)/C
InChI:   InChI=1/C17H30O5/c1-13(10-12-21-16-7-5-6-11-20-16)8-9-15(17(3,4)19)22-14(2)18/h10,15-16,19H,5-9,11-12H2,1-4H3/b13-10-/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=57.5698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.422 g/mol  logS: -2.29802  SlogP: 2.9587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196352  Sterimol/B1: 2.06942  Sterimol/B2: 4.48883  Sterimol/B3: 4.95849
  Sterimol/B4: 9.68043  Sterimol/L: 14.0721 
 
 Surface and Volume Properties
  Accessible surface: 609.936  Positive charged surface: 434.517  Negative charged surface: 175.419  Volume: 329.375
  Hydrophobic surface: 483.401  Hydrophilic surface: 126.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.