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NCID-ZINC04803506

 MMsINC code: MMs02408040
Type: Neutral
Formula: C6H12O6
SMILES:   OC(C(O)CO)CC(O)C(O)=O
InChI:   InChI=1/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=40.9192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.156 g/mol  logS: 1.02201  SlogP: -2.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101766  Sterimol/B1: 2.66086  Sterimol/B2: 3.25338  Sterimol/B3: 3.70516
  Sterimol/B4: 3.72541  Sterimol/L: 12.0887 
 
 Surface and Volume Properties
  Accessible surface: 358.894  Positive charged surface: 238.664  Negative charged surface: 120.23  Volume: 154.125
  Hydrophobic surface: 102.486  Hydrophilic surface: 256.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02408041
NCID-ZINC04803506