ASINEX-ZINC05007741

MMsINC code: MMs00435004

• Type: Ionized
• Formula: C₇H₁₅N₂O₂+
• SMILES: O1CC[NH+](CC1)CCC(=O)N
• InChI: InChI=1/C7H14N2O2/c8-7(10)1-2-9-3-5-11-6-4-9/h1-6H2,(H2,8,10)/p+1

Potential Energy
Epot(MMFF94)=27.3971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.209 g/mol
• logS: 0.084
• SlogP: -2.2231
• Reactive groups: 0

Topological Properties

• Globularity: 0.0886882
• Sterimol/B1: 2.35824
• Sterimol/B2: 3.02814
• Sterimol/B3: 3.07035
• Sterimol/B4: 5.13092
• Sterimol/L: 11.8011

Surface and Volume Properties

• Accessible surface: 359.114
• Positive charged surface: 302.615
• Negative charged surface: 56.4986
• Volume: 162
• Hydrophobic surface: 211.309
• Hydrophilic surface: 147.805

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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