NCID-ZINC01716811

MMsINC code: MMs02342370

• Type: Neutral
• Formula: C₉H₁₉NO
• SMILES: OCC(NC)C1CCCCC1
• InChI: InChI=1/C9H19NO/c1-10-9(7-11)8-5-3-2-4-6-8/h8-11H,2-7H2,1H3/t9-/m0/s1

Potential Energy
Epot(MMFF94)=23.371 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.257 g/mol
• logS: -1.32931
• SlogP: 1.147
• Reactive groups: 0

Topological Properties

• Globularity: 0.143661
• Sterimol/B1: 2.4446
• Sterimol/B2: 2.85323
• Sterimol/B3: 3.39535
• Sterimol/B4: 5.4538
• Sterimol/L: 10.8904

Surface and Volume Properties

• Accessible surface: 367.987
• Positive charged surface: 322.517
• Negative charged surface: 45.4703
• Volume: 179
• Hydrophobic surface: 308.845
• Hydrophilic surface: 59.142

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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