APOLLO-ZINC02556454

MMsINC code: MMs00053410

• Type: Ionized
• Formula: C₅H₆O₅-2
• SMILES: OC(CC(=O)[O-])CC(=O)[O-]
• InChI: InChI=1/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2

Potential Energy
Epot(MMFF94)=2.71834 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.098 g/mol
• logS: 0.33558
• SlogP: -3.3727
• Reactive groups: 0

Topological Properties

• Globularity: 0.152974
• Sterimol/B1: 2.57498
• Sterimol/B2: 2.63015
• Sterimol/B3: 3.65063
• Sterimol/B4: 3.73038
• Sterimol/L: 10.5664

Surface and Volume Properties

• Accessible surface: 294.483
• Positive charged surface: 130.049
• Negative charged surface: 164.434
• Volume: 116.75
• Hydrophobic surface: 76.7404
• Hydrophilic surface: 217.7426

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 4
• 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