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PUBCHEM-ZINC06761106

 MMsINC code: MMs03854414
Type: Neutral
Formula: C10H10O6
SMILES:   O(C(C(O)=O)=C)C1=CC=CC(C(O)=O)C1O
InChI:   InChI=1/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,6,8,11H,1H2,(H,12,13)(H,14,15)/t6-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=51.6939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.184 g/mol  logS: -0.8533  SlogP: 0.1167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211761  Sterimol/B1: 3.19055  Sterimol/B2: 3.37082  Sterimol/B3: 4.60429
  Sterimol/B4: 5.2958  Sterimol/L: 10.7208 
 
 Surface and Volume Properties
  Accessible surface: 399.867  Positive charged surface: 241.075  Negative charged surface: 158.792  Volume: 189.625
  Hydrophobic surface: 154.859  Hydrophilic surface: 245.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03854415
PUBCHEM-ZINC06761106