PUBCHEM-ZINC05167667

MMsINC code: MMs03219860

• Type: Neutral
• Formula: C₃H₆O₄
• SMILES: OC(O)(C(O)=O)C
• InChI: InChI=1/C3H6O4/c1-3(6,7)2(4)5/h6-7H,1H3,(H,4,5)

Potential Energy
Epot(MMFF94)=16.9049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 106.077 g/mol
• logS: 0.43553
• SlogP: -1.2282
• Reactive groups: 0

Topological Properties

• Globularity: 0.321336
• Sterimol/B1: 2.07588
• Sterimol/B2: 3.03955
• Sterimol/B3: 3.0932
• Sterimol/B4: 4.23041
• Sterimol/L: 7.64674

Surface and Volume Properties

• Accessible surface: 254.179
• Positive charged surface: 150.164
• Negative charged surface: 104.015
• Volume: 87.375
• Hydrophobic surface: 53.4309
• Hydrophilic surface: 200.7481

Pharmacophoric Properties

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