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PUBCHEM-ZINC03870246

 MMsINC code: MMs03079397
Type: Neutral
Formula: C11H12O6
SMILES:   OC1CC=CC(C(=O)CCC(O)=O)=C1C(O)=O
InChI:   InChI=1/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-2,8,13H,3-5H2,(H,14,15)(H,16,17)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=19.7706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.211 g/mol  logS: -0.53645  SlogP: 0.1223  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0549945  Sterimol/B1: 2.56337  Sterimol/B2: 3.35976  Sterimol/B3: 3.7577
  Sterimol/B4: 6.51184  Sterimol/L: 13.4055 
 
 Surface and Volume Properties
  Accessible surface: 437.574  Positive charged surface: 269.939  Negative charged surface: 167.635  Volume: 207.25
  Hydrophobic surface: 173.936  Hydrophilic surface: 263.638
 
 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


MMs03079398
PUBCHEM-ZINC03870246