APOLLO-ZINC02584495

MMsINC code: MMs00055633

• Type: Neutral
• Formula: C₇H₁₇NO
• SMILES: OCC(CCCN)(C)C
• InChI: InChI=1/C7H17NO/c1-7(2,6-9)4-3-5-8/h9H,3-6,8H2,1-2H3

Potential Energy
Epot(MMFF94)=21.3406 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.219 g/mol
• logS: -0.08821
• SlogP: 0.7438
• Reactive groups: 0

Topological Properties

• Globularity: 0.178704
• Sterimol/B1: 2.18562
• Sterimol/B2: 2.7793
• Sterimol/B3: 3.77393
• Sterimol/B4: 4.9202
• Sterimol/L: 11.6286

Surface and Volume Properties

• Accessible surface: 349.131
• Positive charged surface: 281.804
• Negative charged surface: 67.3267
• Volume: 152.625
• Hydrophobic surface: 201.933
• Hydrophilic surface: 147.198

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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