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IBS-ZINC04729810

 MMsINC code: MMs01890113
Type: Neutral
Formula: C13H20O6
SMILES:   OC1(CC(=O)C(CC1C(OCC)=O)C(OCC)=O)C
InChI:   InChI=1/C13H20O6/c1-4-18-11(15)8-6-9(12(16)19-5-2)13(3,17)7-10(8)14/h8-9,17H,4-7H2,1-3H3/t8-,9-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=28.1064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.297 g/mol  logS: -1.26281  SlogP: 0.4589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553921  Sterimol/B1: 2.64682  Sterimol/B2: 3.41868  Sterimol/B3: 3.86519
  Sterimol/B4: 5.18371  Sterimol/L: 16.7646 
 
 Surface and Volume Properties
  Accessible surface: 513.623  Positive charged surface: 362.441  Negative charged surface: 151.182  Volume: 254.25
  Hydrophobic surface: 328.335  Hydrophilic surface: 185.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.