BACHEM-ZINC02561111

MMsINC code: MMs00484183

• Type: Neutral
• Formula: C₁₀H₂₁NO₂
• SMILES: O(C(C)(C)C)C(=O)CNC(C)(C)C
• InChI: InChI=1/C10H21NO2/c1-9(2,3)11-7-8(12)13-10(4,5)6/h11H,7H2,1-6H3

Potential Energy
Epot(MMFF94)=56.8336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 187.283 g/mol
• logS: -1.72891
• SlogP: 1.7162
• Reactive groups: 1

Topological Properties

• Globularity: 0.116287
• Sterimol/B1: 2.08549
• Sterimol/B2: 3.06306
• Sterimol/B3: 3.87283
• Sterimol/B4: 4.90119
• Sterimol/L: 13.1691

Surface and Volume Properties

• Accessible surface: 433.274
• Positive charged surface: 304.37
• Negative charged surface: 128.905
• Volume: 209.125
• Hydrophobic surface: 289.234
• Hydrophilic surface: 144.04

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