FDA-ZINC00895299

MMsINC code: MMs01725272

• Type: Neutral
• Formula: C₄H₆O₆
• SMILES: OC(C(O)C(O)=O)C(O)=O
• InChI: InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+

Potential Energy
Epot(MMFF94)=24.7565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.086 g/mol
• logS: 0.82286
• SlogP: -2.1226
• Reactive groups: 0

Topological Properties

• Globularity: 0.10575
• Sterimol/B1: 2.48225
• Sterimol/B2: 3.11891
• Sterimol/B3: 3.47945
• Sterimol/B4: 3.95665
• Sterimol/L: 9.58972

Surface and Volume Properties

• Accessible surface: 289.631
• Positive charged surface: 168.452
• Negative charged surface: 121.179
• Volume: 113.625
• Hydrophobic surface: 30.686
• Hydrophilic surface: 258.945

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1