PUBCHEM-ZINC05973077

MMsINC code: MMs03468579

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=19.3015 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: 0.0587971
• Sterimol/B1: 2.67137
• Sterimol/B2: 3.18489
• Sterimol/B3: 3.47161
• Sterimol/B4: 4.14399
• Sterimol/L: 14.1304

Surface and Volume Properties

• Accessible surface: 404.359
• Positive charged surface: 295.617
• Negative charged surface: 108.742
• Volume: 182.375
• Hydrophobic surface: 293.689
• Hydrophilic surface: 110.67

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