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NCID-ZINC01603276

 MMsINC code: MMs02255994
Type: Neutral
Formula: C6H10O6
SMILES:   OC(CCC(O)C(O)=O)C(O)=O
InChI:   InChI=1/C6H10O6/c7-3(5(9)10)1-2-4(8)6(11)12/h3-4,7-8H,1-2H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=22.4846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.14 g/mol  logS: 0.41932  SlogP: -1.3424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127617  Sterimol/B1: 2.89318  Sterimol/B2: 3.0222  Sterimol/B3: 3.32187
  Sterimol/B4: 3.58067  Sterimol/L: 11.3407 
 
 Surface and Volume Properties
  Accessible surface: 354.686  Positive charged surface: 214.813  Negative charged surface: 139.873  Volume: 150.125
  Hydrophobic surface: 82.6119  Hydrophilic surface: 272.0741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02255995
NCID-ZINC01603276