NCID-ZINC01690257

MMsINC code: MMs02322583

• Type: Neutral
• Formula: C₉H₁₉NO
• SMILES: O=C(CCCCCC)CCN
• InChI: InChI=1/C9H19NO/c1-2-3-4-5-6-9(11)7-8-10/h2-8,10H2,1H3

Potential Energy
Epot(MMFF94)=0.00913747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.257 g/mol
• logS: -1.76518
• SlogP: 1.8747
• Reactive groups: 1

Topological Properties

• Globularity: 0.0304971
• Sterimol/B1: 2.40436
• Sterimol/B2: 2.54606
• Sterimol/B3: 2.7101
• Sterimol/B4: 3.22761
• Sterimol/L: 15.6795

Surface and Volume Properties

• Accessible surface: 419.504
• Positive charged surface: 338.516
• Negative charged surface: 80.9885
• Volume: 184.75
• Hydrophobic surface: 301.096
• Hydrophilic surface: 118.408

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