NCID-ZINC01721747

MMsINC code: MMs02346380

• Type: Neutral
• Formula: C₇H₁₅NO₂
• SMILES: O(C(=O)C(CN)(C)C)CC
• InChI: InChI=1/C7H15NO2/c1-4-10-6(9)7(2,3)5-8/h4-5,8H2,1-3H3

Potential Energy
Epot(MMFF94)=15.9224 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.202 g/mol
• logS: -0.30274
• SlogP: 0.5344
• Reactive groups: 0

Topological Properties

• Globularity: 0.146962
• Sterimol/B1: 2.91439
• Sterimol/B2: 3.52416
• Sterimol/B3: 3.71762
• Sterimol/B4: 3.90528
• Sterimol/L: 11.8014

Surface and Volume Properties

• Accessible surface: 359.02
• Positive charged surface: 269.603
• Negative charged surface: 89.4176
• Volume: 156.75
• Hydrophobic surface: 221.781
• Hydrophilic surface: 137.239

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