NCID-ZINC01736017

MMsINC code: MMs02357718

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

Potential Energy
Epot(MMFF94)=21.7244 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.202 g/mol
• logS: -0.10573
• SlogP: 0.5012
• Reactive groups: 1

Topological Properties

• Globularity: 0.114523
• Sterimol/B1: 3.25263
• Sterimol/B2: 3.28635
• Sterimol/B3: 3.33778
• Sterimol/B4: 3.62309
• Sterimol/L: 12.1939

Surface and Volume Properties

• Accessible surface: 372.576
• Positive charged surface: 316.929
• Negative charged surface: 55.6473
• Volume: 157.5
• Hydrophobic surface: 314.24
• Hydrophilic surface: 58.336

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