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NCID-ZINC01710045

 MMsINC code: MMs02337301
Type: Neutral
Formula: C12H18O5
SMILES:   O=C1CC(CC1)C(C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C12H18O5/c1-3-16-11(14)10(12(15)17-4-2)8-5-6-9(13)7-8/h8,10H,3-7H2,1-2H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=29.6408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.271 g/mol  logS: -1.33991  SlogP: 1.098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530339  Sterimol/B1: 2.70141  Sterimol/B2: 3.1734  Sterimol/B3: 3.22589
  Sterimol/B4: 6.76726  Sterimol/L: 14.4471 
 
 Surface and Volume Properties
  Accessible surface: 467.429  Positive charged surface: 331.605  Negative charged surface: 135.824  Volume: 234.125
  Hydrophobic surface: 319.485  Hydrophilic surface: 147.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.