PUBCHEM-ZINC01530288

MMsINC code: MMs02813289

• Type: Neutral
• Formula: C₆H₆O₅
• SMILES: OC(=O)C(CC(=O)C(O)=O)=C
• InChI: InChI=1/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h1-2H2,(H,8,9)(H,10,11)

Potential Energy
Epot(MMFF94)=18.3367 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.109 g/mol
• logS: -0.30131
• SlogP: -0.329
• Reactive groups: 0

Topological Properties

• Globularity: 0.122546
• Sterimol/B1: 2.39107
• Sterimol/B2: 3.00597
• Sterimol/B3: 3.18931
• Sterimol/B4: 5.69089
• Sterimol/L: 10.6012

Surface and Volume Properties

• Accessible surface: 322.777
• Positive charged surface: 168.988
• Negative charged surface: 153.789
• Volume: 131.625
• Hydrophobic surface: 66.469
• Hydrophilic surface: 256.308

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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