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NCID-ZINC05022827

 MMsINC code: MMs02429046
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)=56.7237 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: 0.211631  Sterimol/B1: 2.11667  Sterimol/B2: 4.49544  Sterimol/B3: 5.07054
  Sterimol/B4: 9.52332  Sterimol/L: 13.5991 
 
 Surface and Volume Properties
  Accessible surface: 587.344  Positive charged surface: 422.636  Negative charged surface: 164.708  Volume: 328.125
  Hydrophobic surface: 466.734  Hydrophilic surface: 120.61
 
 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.