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NCID-ZINC01755442

 MMsINC code: MMs02364350
Type: Neutral
Formula: C7H10O6
SMILES:   O1C(C(O)CO)C(O)=C(OC)C1=O
InChI:   InChI=1/C7H10O6/c1-12-6-4(10)5(3(9)2-8)13-7(6)11/h3,5,8-10H,2H2,1H3/t3-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=51.0612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.151 g/mol  logS: -0.00878  SlogP: -1.319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804221  Sterimol/B1: 3.15147  Sterimol/B2: 3.37433  Sterimol/B3: 3.94377
  Sterimol/B4: 4.24543  Sterimol/L: 12.564 
 
 Surface and Volume Properties
  Accessible surface: 363.326  Positive charged surface: 252.553  Negative charged surface: 110.774  Volume: 158.75
  Hydrophobic surface: 166.742  Hydrophilic surface: 196.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.