PUBCHEM-ZINC05818638

MMsINC code: MMs03397772

• Type: Neutral
• Formula: C₆H₁₀O₃
• SMILES: OC(=O)C(C(=O)CC)C
• InChI: InChI=1/C6H10O3/c1-3-5(7)4(2)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1

Potential Energy
Epot(MMFF94)=5.20819 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.143 g/mol
• logS: -0.21055
• SlogP: 0.6862
• Reactive groups: 1

Topological Properties

• Globularity: 0.117462
• Sterimol/B1: 2.76299
• Sterimol/B2: 3.2264
• Sterimol/B3: 3.34347
• Sterimol/B4: 4.06506
• Sterimol/L: 10.4232

Surface and Volume Properties

• Accessible surface: 312.338
• Positive charged surface: 204.457
• Negative charged surface: 107.882
• Volume: 126.125
• Hydrophobic surface: 160.296
• Hydrophilic surface: 152.042

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