PUBCHEM-ZINC03871012

MMsINC code: MMs03080128

• 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)=16.9364 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: 0.190865
• Sterimol/B1: 3.03937
• Sterimol/B2: 3.236
• Sterimol/B3: 3.73806
• Sterimol/B4: 5.07723
• Sterimol/L: 10.0783

Surface and Volume Properties

• Accessible surface: 333.022
• Positive charged surface: 181.97
• Negative charged surface: 151.052
• Volume: 141.25
• Hydrophobic surface: 39.9969
• Hydrophilic surface: 293.0251

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