PUBCHEM-ZINC05114240

MMsINC code: MMs03202330

• Type: Neutral
• Formula: C₇H₁₂O₂
• SMILES: O=C(C(C)(C)C)CC=O
• InChI: InChI=1/C7H12O2/c1-7(2,3)6(9)4-5-8/h5H,4H2,1-3H3

Potential Energy
Epot(MMFF94)=15.0566 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.171 g/mol
• logS: -0.44903
• SlogP: 1.1906
• Reactive groups: 1

Topological Properties

• Globularity: 0.306477
• Sterimol/B1: 2.29506
• Sterimol/B2: 3.18525
• Sterimol/B3: 3.92679
• Sterimol/B4: 4.58219
• Sterimol/L: 9.93064

Surface and Volume Properties

• Accessible surface: 317.045
• Positive charged surface: 200.526
• Negative charged surface: 116.52
• Volume: 138.625
• Hydrophobic surface: 178.351
• Hydrophilic surface: 138.694

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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