NCID-ZINC01586540

MMsINC code: MMs02242619

• Type: Ionized
• Formula: C₈H₁₇N₂O₂+
• SMILES: O1CC[NH+](CC1)CCNC(=O)C
• InChI: InChI=1/C8H16N2O2/c1-8(11)9-2-3-10-4-6-12-7-5-10/h2-7H2,1H3,(H,9,11)/p+1

Potential Energy
Epot(MMFF94)=41.1098 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.236 g/mol
• logS: 0.06455
• SlogP: -1.9624
• Reactive groups: 0

Topological Properties

• Globularity: 0.0891229
• Sterimol/B1: 2.74052
• Sterimol/B2: 3.63013
• Sterimol/B3: 3.84487
• Sterimol/B4: 3.90149
• Sterimol/L: 12.4643

Surface and Volume Properties

• Accessible surface: 394.728
• Positive charged surface: 329.515
• Negative charged surface: 65.2129
• Volume: 179.75
• Hydrophobic surface: 298.724
• Hydrophilic surface: 96.004

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