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PUBCHEM-ZINC05178357

 MMsINC code: MMs03220787
Type: Neutral
Formula: C7H6O7
SMILES:   OC(=O)C(=O)\C=C(\C=C(O)O)/C(O)=O
InChI:   InChI=1/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,9-10H,(H,11,12)(H,13,14)/b3-1-

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Potential Energy
Epot(MMFF94)=44.7902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.118 g/mol  logS: -0.27337  SlogP: -0.3915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0202731  Sterimol/B1: 2.59357  Sterimol/B2: 2.90221  Sterimol/B3: 3.04595
  Sterimol/B4: 5.05796  Sterimol/L: 12.6281 
 
 Surface and Volume Properties
  Accessible surface: 362.505  Positive charged surface: 197.3  Negative charged surface: 165.206  Volume: 155.5
  Hydrophobic surface: 77.4621  Hydrophilic surface: 285.0429
 
 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


MMs03220788
PUBCHEM-ZINC05178357