ACROSORGANICS-ZINC01845673

MMsINC code: MMs00012010

• Type: Neutral
• Formula: C₇H₁₀O₃
• SMILES: O=C(C(C(=O)C)C(=O)C)C
• InChI: InChI=1/C7H10O3/c1-4(8)7(5(2)9)6(3)10/h7H,1-3H3

Potential Energy
Epot(MMFF94)=15.8607 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.154 g/mol
• logS: -0.36315
• SlogP: 0.3696
• Reactive groups: 0

Topological Properties

• Globularity: 0.194805
• Sterimol/B1: 2.39755
• Sterimol/B2: 2.68398
• Sterimol/B3: 3.3878
• Sterimol/B4: 5.98838
• Sterimol/L: 9.37485

Surface and Volume Properties

• Accessible surface: 321.666
• Positive charged surface: 179.037
• Negative charged surface: 142.629
• Volume: 139.875
• Hydrophobic surface: 230.496
• Hydrophilic surface: 91.17

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