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NCID-ZINC04403777

 MMsINC code: MMs02384886
Type: Neutral
Formula: C8H12O7
SMILES:   O1COC2C(OCOC2CO)C1C(O)=O
InChI:   InChI=1/C8H12O7/c9-1-4-5-6(14-2-12-4)7(8(10)11)15-3-13-5/h4-7,9H,1-3H2,(H,10,11)/t4-,5-,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=43.7799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.177 g/mol  logS: 0.33692  SlogP: -1.4537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879613  Sterimol/B1: 2.41872  Sterimol/B2: 2.75312  Sterimol/B3: 2.94016
  Sterimol/B4: 7.30123  Sterimol/L: 12.0132 
 
 Surface and Volume Properties
  Accessible surface: 388.089  Positive charged surface: 293.861  Negative charged surface: 94.2276  Volume: 177
  Hydrophobic surface: 168.454  Hydrophilic surface: 219.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02384887
NCID-ZINC04403777