NCID-ZINC01621279

MMsINC code: MMs02269236

• Type: Neutral
• Formula: C₈H₁₇NO
• SMILES: O=C(C(C)C)CCN(C)C
• InChI: InChI=1/C8H17NO/c1-7(2)8(10)5-6-9(3)4/h7H,5-6H2,1-4H3

Potential Energy
Epot(MMFF94)=16.8741 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.23 g/mol
• logS: -0.1126
• SlogP: 1.1632
• Reactive groups: 1

Topological Properties

• Globularity: 0.119509
• Sterimol/B1: 2.22227
• Sterimol/B2: 2.876
• Sterimol/B3: 3.90268
• Sterimol/B4: 4.51403
• Sterimol/L: 11.9784

Surface and Volume Properties

• Accessible surface: 373.094
• Positive charged surface: 305.437
• Negative charged surface: 67.6575
• Volume: 168
• Hydrophobic surface: 305.723
• Hydrophilic surface: 67.371

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