PUBCHEM-ZINC05847397

MMsINC code: MMs03414532

• Type: Ionized
• Formula: C₆H₁₃N₂O₂+
• SMILES: OC(=O)N1CCC([NH3+])CC1
• InChI: InChI=1/C6H12N2O2/c7-5-1-3-8(4-2-5)6(9)10/h5H,1-4,7H2,(H,9,10)/p+1

Potential Energy
Epot(MMFF94)=-26.8388 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.182 g/mol
• logS: 0.45904
• SlogP: -0.6293
• Reactive groups: 0

Topological Properties

• Globularity: 0.161061
• Sterimol/B1: 2.47062
• Sterimol/B2: 2.66487
• Sterimol/B3: 3.34632
• Sterimol/B4: 4.92061
• Sterimol/L: 10.0796

Surface and Volume Properties

• Accessible surface: 326.225
• Positive charged surface: 268.111
• Negative charged surface: 58.1133
• Volume: 141.5
• Hydrophobic surface: 165.812
• Hydrophilic surface: 160.413

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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