NCID-ZINC05664865

MMsINC code: MMs02485417

• Type: Neutral
• Formula: C₆H₈O₄
• SMILES: O1CCC(C(O)=O)(C)C1=O
• InChI: InChI=1/C6H8O4/c1-6(4(7)8)2-3-10-5(6)9/h2-3H2,1H3,(H,7,8)/t6-/m1/s1

Potential Energy
Epot(MMFF94)=4.98342 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.126 g/mol
• logS: -0.30341
• SlogP: 0.0242
• Reactive groups: 0

Topological Properties

• Globularity: 0.37351
• Sterimol/B1: 2.13464
• Sterimol/B2: 2.68011
• Sterimol/B3: 4.57698
• Sterimol/B4: 5.04472
• Sterimol/L: 8.93955

Surface and Volume Properties

• Accessible surface: 294.726
• Positive charged surface: 182.057
• Negative charged surface: 112.668
• Volume: 125.125
• Hydrophobic surface: 135.535
• Hydrophilic surface: 159.191

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