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PUBCHEM-ZINC01850353

 MMsINC code: MMs02825507
Type: Neutral
Formula: C7H10O7
SMILES:   OC(CC(O)=O)(CC(O)=O)CC(O)=O
InChI:   InChI=1/C7H10O7/c8-4(9)1-7(14,2-5(10)11)3-6(12)13/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=25.3512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.15 g/mol  logS: 0.97872  SlogP: -0.8584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211706  Sterimol/B1: 2.29244  Sterimol/B2: 3.20274  Sterimol/B3: 3.81993
  Sterimol/B4: 5.78008  Sterimol/L: 11.5227 
 
 Surface and Volume Properties
  Accessible surface: 362.016  Positive charged surface: 214.561  Negative charged surface: 147.455  Volume: 163.625
  Hydrophobic surface: 79.3328  Hydrophilic surface: 282.6832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02825508
PUBCHEM-ZINC01850353