MAYBRIDGE-ZINC00027764

MMsINC code: MMs02126520

• Type: Ionized
• Formula: C₆H₁₃N₂O₂+
• SMILES: O1CC[NH+](CC1)CC(=O)N
• InChI: InChI=1/C6H12N2O2/c7-6(9)5-8-1-3-10-4-2-8/h1-5H2,(H2,7,9)/p+1

Potential Energy
Epot(MMFF94)=45.3753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.182 g/mol
• logS: -0.03408
• SlogP: -2.6132
• Reactive groups: 0

Topological Properties

• Globularity: 0.136434
• Sterimol/B1: 2.37705
• Sterimol/B2: 2.96232
• Sterimol/B3: 3.46489
• Sterimol/B4: 5.16011
• Sterimol/L: 10.3974

Surface and Volume Properties

• Accessible surface: 330.238
• Positive charged surface: 279.087
• Negative charged surface: 51.1513
• Volume: 143.875
• Hydrophobic surface: 187.743
• Hydrophilic surface: 142.495

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