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PUBCHEM-ZINC05685557

 MMsINC code: MMs03347219
Type: Neutral
Formula: C11H10O5
SMILES:   o1cccc1\C=C(/C(=C/C(O)=O)/C)\C(O)=O
InChI:   InChI=1/C11H10O5/c1-7(5-10(12)13)9(11(14)15)6-8-3-2-4-16-8/h2-6H,1H3,(H,12,13)(H,14,15)/b7-5-,9-6-

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Potential Energy
Epot(MMFF94)=44.6393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.196 g/mol  logS: -2.45332  SlogP: 1.7785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175534  Sterimol/B1: 2.36464  Sterimol/B2: 2.725  Sterimol/B3: 4.95823
  Sterimol/B4: 6.44191  Sterimol/L: 11.5734 
 
 Surface and Volume Properties
  Accessible surface: 417.343  Positive charged surface: 228.401  Negative charged surface: 188.942  Volume: 199.125
  Hydrophobic surface: 265.147  Hydrophilic surface: 152.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03347220
PUBCHEM-ZINC05685557