PUBCHEM-ZINC03654382

MMsINC code: MMs03034975

• Type: Neutral
• Formula: C₇H₁₀O₃
• SMILES: OC(CC)(C#CC(O)=O)C
• InChI: InChI=1/C7H10O3/c1-3-7(2,10)5-4-6(8)9/h10H,3H2,1-2H3,(H,8,9)/t7-/m0/s1

Potential Energy
Epot(MMFF94)=4.93561 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.154 g/mol
• logS: -1.16827
• SlogP: 0.235408
• Reactive groups: 0

Topological Properties

• Globularity: 0.121309
• Sterimol/B1: 2.47968
• Sterimol/B2: 2.78114
• Sterimol/B3: 3.72636
• Sterimol/B4: 4.75189
• Sterimol/L: 11.026

Surface and Volume Properties

• Accessible surface: 346.261
• Positive charged surface: 199.483
• Negative charged surface: 146.779
• Volume: 141.75
• Hydrophobic surface: 151.204
• Hydrophilic surface: 195.057

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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