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PUBCHEM-ZINC03869745

 MMsINC code: MMs03078870
Type: Neutral
Formula: C8H8O7
SMILES:   OC(=O)CC(\C=C/C(=O)C(O)=O)=C(O)O
InChI:   InChI=1/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,12-13H,3H2,(H,10,11)(H,14,15)/b2-1-

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Potential Energy
Epot(MMFF94)=58.9653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.145 g/mol  logS: -0.15529  SlogP: -0.0014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.216958  Sterimol/B1: 3.3136  Sterimol/B2: 3.36615  Sterimol/B3: 3.79931
  Sterimol/B4: 5.50245  Sterimol/L: 11.1502 
 
 Surface and Volume Properties
  Accessible surface: 382.635  Positive charged surface: 207.492  Negative charged surface: 175.143  Volume: 170.125
  Hydrophobic surface: 89.365  Hydrophilic surface: 293.27
 
 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


MMs03078871
PUBCHEM-ZINC03869745