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PUBCHEM-ZINC03593496

 MMsINC code: MMs03018205
Type: Neutral
Formula: C7H10O7
SMILES:   O(C(=O)CC(O)(CC(O)=O)C(O)=O)C
InChI:   InChI=1/C7H10O7/c1-14-5(10)3-7(13,6(11)12)2-4(8)9/h13H,2-3H2,1H3,(H,8,9)(H,11,12)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=24.9618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.15 g/mol  logS: 0.44831  SlogP: -1.1601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108488  Sterimol/B1: 3.15724  Sterimol/B2: 3.25197  Sterimol/B3: 3.26813
  Sterimol/B4: 4.33872  Sterimol/L: 12.9736 
 
 Surface and Volume Properties
  Accessible surface: 377.59  Positive charged surface: 256.577  Negative charged surface: 121.013  Volume: 166
  Hydrophobic surface: 157.8  Hydrophilic surface: 219.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03018206
PUBCHEM-ZINC03593496