NCID-ZINC01561203

MMsINC code: MMs02223419

• Type: Neutral
• Formula: C₉H₁₉NO
• SMILES: O=C(C(N)CCCCCC)C
• InChI: InChI=1/C9H19NO/c1-3-4-5-6-7-9(10)8(2)11/h9H,3-7,10H2,1-2H3/t9-/m1/s1

Potential Energy
Epot(MMFF94)=16.6121 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.257 g/mol
• logS: -2.21047
• SlogP: 1.8731
• Reactive groups: 0

Topological Properties

• Globularity: 0.0583554
• Sterimol/B1: 2.61662
• Sterimol/B2: 3.19882
• Sterimol/B3: 3.43501
• Sterimol/B4: 4.02838
• Sterimol/L: 13.7501

Surface and Volume Properties

• Accessible surface: 409.981
• Positive charged surface: 304.592
• Negative charged surface: 105.388
• Volume: 183.875
• Hydrophobic surface: 299.053
• Hydrophilic surface: 110.928

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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