PUBCHEM-ZINC06442660

MMsINC code: MMs03732659

• Type: Neutral
• Formula: C₄H₆O₄
• SMILES: O(C(C(O)=O)C)C=O
• InChI: InChI=1/C4H6O4/c1-3(4(6)7)8-2-5/h2-3H,1H3,(H,6,7)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=12.5536 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.088 g/mol
• logS: -0.21804
• SlogP: -0.3675
• Reactive groups: 0

Topological Properties

• Globularity: 0.141285
• Sterimol/B1: 2.00506
• Sterimol/B2: 2.55738
• Sterimol/B3: 3.0016
• Sterimol/B4: 4.82159
• Sterimol/L: 9.52982

Surface and Volume Properties

• Accessible surface: 276.994
• Positive charged surface: 159.992
• Negative charged surface: 117.002
• Volume: 100.75
• Hydrophobic surface: 81.2355
• Hydrophilic surface: 195.7585

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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