NCID-ZINC04353401

MMsINC code: MMs02383770

• Type: Tautomer
• Formula: C₆H₁₀O₃
• SMILES: O(CC(=O)CC(=O)C)C
• InChI: InChI=1/C6H10O3/c1-5(7)3-6(8)4-9-2/h3-4H2,1-2H3

Potential Energy
Epot(MMFF94)=32.8172 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.143 g/mol
• logS: -0.28516
• SlogP: 0.181
• Reactive groups: 1

Topological Properties

• Globularity: 0.0401439
• Sterimol/B1: 2.37513
• Sterimol/B2: 2.37554
• Sterimol/B3: 2.5738
• Sterimol/B4: 3.51444
• Sterimol/L: 11.7832

Surface and Volume Properties

• Accessible surface: 325.776
• Positive charged surface: 241.51
• Negative charged surface: 84.2663
• Volume: 129.5
• Hydrophobic surface: 247.225
• Hydrophilic surface: 78.551

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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