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NCID-ZINC04759190

 MMsINC code: MMs02401232
Type: Neutral
Formula: C12H20O6
SMILES:   OC1CC(C(OCC)=O)C(O)CC1C(OCC)=O
InChI:   InChI=1/C12H20O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h7-10,13-14H,3-6H2,1-2H3/t7-,8+,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=28.8565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.286 g/mol  logS: -0.72156  SlogP: -0.1394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040686  Sterimol/B1: 2.94069  Sterimol/B2: 3.12331  Sterimol/B3: 3.17719
  Sterimol/B4: 5.2178  Sterimol/L: 17.3148 
 
 Surface and Volume Properties
  Accessible surface: 507.309  Positive charged surface: 385.371  Negative charged surface: 121.939  Volume: 245.375
  Hydrophobic surface: 325.248  Hydrophilic surface: 182.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.