NCID-ZINC01599014

MMsINC code: MMs02252416

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=12.6146 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: 0.141297
• Sterimol/B1: 2.00516
• Sterimol/B2: 2.55728
• Sterimol/B3: 3.00139
• Sterimol/B4: 4.82071
• Sterimol/L: 9.52943

Surface and Volume Properties

• Accessible surface: 276.73
• Positive charged surface: 159.717
• Negative charged surface: 117.014
• Volume: 100.875
• Hydrophobic surface: 80.8481
• Hydrophilic surface: 195.8819

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