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PUBCHEM-ZINC03869823

 MMsINC code: MMs03078948
Type: Neutral
Formula: C7H10O6
SMILES:   OC1C(O)CC(O)(CC1=O)C(O)=O
InChI:   InChI=1/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=40.2659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.151 g/mol  logS: 0.45736  SlogP: -2.1132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232247  Sterimol/B1: 2.51955  Sterimol/B2: 2.96408  Sterimol/B3: 3.653
  Sterimol/B4: 5.42351  Sterimol/L: 10.0942 
 
 Surface and Volume Properties
  Accessible surface: 339.968  Positive charged surface: 208.864  Negative charged surface: 131.104  Volume: 152.25
  Hydrophobic surface: 91.6097  Hydrophilic surface: 248.3583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03078949
PUBCHEM-ZINC03869823