CHEMBLOCK-ZINC04344156

MMsINC code: MMs00548479

• Type: Neutral
• Formula: C₇H₁₅NO
• SMILES: O=C(CNC(C)(C)C)C
• InChI: InChI=1/C7H15NO/c1-6(9)5-8-7(2,3)4/h8H,5H2,1-4H3

Potential Energy
Epot(MMFF94)=30.2299 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.203 g/mol
• logS: -0.67782
• SlogP: 0.9635
• Reactive groups: 1

Topological Properties

• Globularity: 0.182796
• Sterimol/B1: 3.32209
• Sterimol/B2: 3.39862
• Sterimol/B3: 3.4973
• Sterimol/B4: 3.51496
• Sterimol/L: 10.9094

Surface and Volume Properties

• Accessible surface: 338.652
• Positive charged surface: 229.358
• Negative charged surface: 109.294
• Volume: 150
• Hydrophobic surface: 232.659
• Hydrophilic surface: 105.993

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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