NCID-ZINC01726601

MMsINC code: MMs02350317

• Type: Ionized
• Formula: C₉H₂₀NO₃+
• SMILES: OCC[NH+](CCCC(=O)C)CCO
• InChI: InChI=1/C9H19NO3/c1-9(13)3-2-4-10(5-7-11)6-8-12/h11-12H,2-8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=25.3491 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 190.263 g/mol
• logS: 0.51864
• SlogP: -1.7749
• Reactive groups: 1

Topological Properties

• Globularity: 0.144285
• Sterimol/B1: 3.3953
• Sterimol/B2: 3.52362
• Sterimol/B3: 3.89085
• Sterimol/B4: 5.21251
• Sterimol/L: 12.2638

Surface and Volume Properties

• Accessible surface: 428.872
• Positive charged surface: 356.963
• Negative charged surface: 71.9094
• Volume: 204.375
• Hydrophobic surface: 294.837
• Hydrophilic surface: 134.035

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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