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NCID-ZINC01682733

 MMsINC code: MMs02316392
Type: Neutral
Formula: C12H22O6
SMILES:   O(C(=O)C(O)C(O)C(OCC(C)C)=O)CC(C)C
InChI:   InChI=1/C12H22O6/c1-7(2)5-17-11(15)9(13)10(14)12(16)18-6-8(3)4/h7-10,13-14H,5-6H2,1-4H3/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=43.7923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.302 g/mol  logS: -1.4633  SlogP: 0.1066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751487  Sterimol/B1: 1.969  Sterimol/B2: 2.37361  Sterimol/B3: 4.78815
  Sterimol/B4: 5.44759  Sterimol/L: 16.0997 
 
 Surface and Volume Properties
  Accessible surface: 530.378  Positive charged surface: 362.285  Negative charged surface: 168.093  Volume: 256.75
  Hydrophobic surface: 311.982  Hydrophilic surface: 218.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.