PUBCHEM-ZINC02000414

MMsINC code: MMs02842719

• Type: Ionized
• Formula: C₉H₂₀NO₂+
• SMILES: O(C(=O)CCC[NH+](CC)CC)C
• InChI: InChI=1/C9H19NO2/c1-4-10(5-2)8-6-7-9(11)12-3/h4-8H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=9.05102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.264 g/mol
• logS: -0.61032
• SlogP: -0.1357
• Reactive groups: 1

Topological Properties

• Globularity: 0.0786992
• Sterimol/B1: 2.1607
• Sterimol/B2: 2.50815
• Sterimol/B3: 3.95912
• Sterimol/B4: 6.73214
• Sterimol/L: 13.2889

Surface and Volume Properties

• Accessible surface: 432.162
• Positive charged surface: 350.642
• Negative charged surface: 81.5198
• Volume: 197.75
• Hydrophobic surface: 328.141
• Hydrophilic surface: 104.021

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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