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PUBCHEM-ZINC06761105

 MMsINC code: MMs03854412
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+/m0/s1

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Potential Energy
Epot(MMFF94)=49.8287 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: 0.206242  Sterimol/B1: 2.34656  Sterimol/B2: 3.58822  Sterimol/B3: 3.94205
  Sterimol/B4: 5.40634  Sterimol/L: 11.4208 
 
 Surface and Volume Properties
  Accessible surface: 402.467  Positive charged surface: 238.378  Negative charged surface: 164.089  Volume: 191.5
  Hydrophobic surface: 151.031  Hydrophilic surface: 251.436
 
 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


MMs03854413
PUBCHEM-ZINC06761105