NCID-ZINC01680020

MMsINC code: MMs02314476

• Type: Neutral
• Formula: C₄H₆O₈
• SMILES: OC(O)(C(O)(O)C(O)=O)C(O)=O
• InChI: InChI=1/C4H6O8/c5-1(6)3(9,10)4(11,12)2(7)8/h9-12H,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=62.7701 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.084 g/mol
• logS: 1.11602
• SlogP: -3.4826
• Reactive groups: 0

Topological Properties

• Globularity: 0.276343
• Sterimol/B1: 2.89517
• Sterimol/B2: 3.30386
• Sterimol/B3: 3.3066
• Sterimol/B4: 3.47978
• Sterimol/L: 9.2621

Surface and Volume Properties

• Accessible surface: 300.786
• Positive charged surface: 149.612
• Negative charged surface: 151.174
• Volume: 124.375
• Hydrophobic surface: 0
• Hydrophilic surface: 300.786

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 1