NCID-ZINC01589824

MMsINC code: MMs02245001

• Type: Ionized
• Formula: C₇H₁₅N₂O₂+
• SMILES: O(C(=O)N1CC[NH+](CC1)C)C
• InChI: InChI=1/C7H14N2O2/c1-8-3-5-9(6-4-8)7(10)11-2/h3-6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=21.6915 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.209 g/mol
• logS: 0.24372
• SlogP: -1.4169
• Reactive groups: 0

Topological Properties

• Globularity: 0.102986
• Sterimol/B1: 2.55357
• Sterimol/B2: 3.23628
• Sterimol/B3: 3.91861
• Sterimol/B4: 4.3118
• Sterimol/L: 11.6939

Surface and Volume Properties

• Accessible surface: 364.91
• Positive charged surface: 337.85
• Negative charged surface: 27.0609
• Volume: 164
• Hydrophobic surface: 279.668
• Hydrophilic surface: 85.242

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