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NCID-ZINC01694448

 MMsINC code: MMs02325639
Type: Neutral
Formula: C16H30O5
SMILES:   O(C(C(C(CCC)C)(C(OCC)=O)C(OCC)=O)C)CC
InChI:   InChI=1/C16H30O5/c1-7-11-12(5)16(13(6)19-8-2,14(17)20-9-3)15(18)21-10-4/h12-13H,7-11H2,1-6H3/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=54.2109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.411 g/mol  logS: -3.87749  SlogP: 2.9602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323596  Sterimol/B1: 2.26489  Sterimol/B2: 2.49639  Sterimol/B3: 6.19274
  Sterimol/B4: 8.78448  Sterimol/L: 12.9579 
 
 Surface and Volume Properties
  Accessible surface: 578.788  Positive charged surface: 421.934  Negative charged surface: 156.854  Volume: 317.875
  Hydrophobic surface: 425.689  Hydrophilic surface: 153.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.