NCID-ZINC01557705

MMsINC code: MMs02220832

• Type: Tautomer
• Formula: C₉H₁₄O₄
• SMILES: OC(=O)CCCCC(=O)CC(=O)C
• InChI: InChI=1/C9H14O4/c1-7(10)6-8(11)4-2-3-5-9(12)13/h2-6H2,1H3,(H,12,13)

Potential Energy
Epot(MMFF94)=14.4514 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 186.207 g/mol
• logS: -0.30574
• SlogP: 1.1796
• Reactive groups: 1

Topological Properties

• Globularity: 0.0260227
• Sterimol/B1: 2.37523
• Sterimol/B2: 2.51277
• Sterimol/B3: 3.18484
• Sterimol/B4: 3.39945
• Sterimol/L: 15.5207

Surface and Volume Properties

• Accessible surface: 415.211
• Positive charged surface: 280.371
• Negative charged surface: 134.84
• Volume: 181.25
• Hydrophobic surface: 253.268
• Hydrophilic surface: 161.943

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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