PUBCHEM-ZINC05178360

MMsINC code: MMs03220791

• Type: Neutral
• Formula: C₆H₆O₇
• SMILES: OC(\C(=C\C(O)=O)\C(O)=O)C(O)=O
• InChI: InChI=1/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/b2-1-/t4-/m0/s1

Potential Energy
Epot(MMFF94)=10.5522 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 190.107 g/mol
• logS: 0.10907
• SlogP: -1.4725
• Reactive groups: 0

Topological Properties

• Globularity: 0.197103
• Sterimol/B1: 2.46123
• Sterimol/B2: 3.10306
• Sterimol/B3: 3.77419
• Sterimol/B4: 5.30325
• Sterimol/L: 10.622

Surface and Volume Properties

• Accessible surface: 343.02
• Positive charged surface: 175.852
• Negative charged surface: 167.168
• Volume: 142.5
• Hydrophobic surface: 45.6983
• Hydrophilic surface: 297.3217

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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