ACROSORGANICS-ZINC02569672

MMsINC code: MMs00014587

• Type: Neutral
• Formula: C₈H₁₇NO₂
• SMILES: O(C(C)(C)C)C(=O)CC(N)C
• InChI: InChI=1/C8H17NO2/c1-6(9)5-7(10)11-8(2,3)4/h6H,5,9H2,1-4H3/t6-/m0/s1

Potential Energy
Epot(MMFF94)=24.4858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.229 g/mol
• logS: -0.88083
• SlogP: 1.0654
• Reactive groups: 1

Topological Properties

• Globularity: 0.118192
• Sterimol/B1: 2.82826
• Sterimol/B2: 3.20543
• Sterimol/B3: 3.44651
• Sterimol/B4: 4.02409
• Sterimol/L: 12.0605

Surface and Volume Properties

• Accessible surface: 382.907
• Positive charged surface: 280.765
• Negative charged surface: 102.142
• Volume: 173.5
• Hydrophobic surface: 244.988
• Hydrophilic surface: 137.919

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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