PUBCHEM-ZINC05284072

MMsINC code: MMs03232184

• Type: Neutral
• Formula: C₉H₁₉NO
• SMILES: O1CCCC1CNC(C)(C)C
• InChI: InChI=1/C9H19NO/c1-9(2,3)10-7-8-5-4-6-11-8/h8,10H,4-7H2,1-3H3/t8-/m0/s1

Potential Energy
Epot(MMFF94)=34.6389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.257 g/mol
• logS: -1.03413
• SlogP: 1.5535
• Reactive groups: 0

Topological Properties

• Globularity: 0.134887
• Sterimol/B1: 1.969
• Sterimol/B2: 3.48838
• Sterimol/B3: 3.60202
• Sterimol/B4: 4.63108
• Sterimol/L: 11.8597

Surface and Volume Properties

• Accessible surface: 389.674
• Positive charged surface: 302.485
• Negative charged surface: 87.1891
• Volume: 180.625
• Hydrophobic surface: 308.946
• Hydrophilic surface: 80.728

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