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MAYBRIDGE-ZINC01045395

 MMsINC code: MMs02155981
Type: Neutral
Formula: C10H14O5
SMILES:   O=C1CCC(CC1C(OC)=O)C(OC)=O
InChI:   InChI=1/C10H14O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=21.8157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.217 g/mol  logS: -0.68549  SlogP: 0.3178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532846  Sterimol/B1: 2.541  Sterimol/B2: 2.84971  Sterimol/B3: 3.17899
  Sterimol/B4: 5.63893  Sterimol/L: 14.4931 
 
 Surface and Volume Properties
  Accessible surface: 420.315  Positive charged surface: 323.766  Negative charged surface: 96.5485  Volume: 198.75
  Hydrophobic surface: 319.716  Hydrophilic surface: 100.599
 
 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.