ENAMINE-ZINC04205485

MMsINC code: MMs01533742

• Type: Ionized
• Formula: C₅H₁₃N₂O+
• SMILES: O=C(NCCC)C[NH3+]
• InChI: InChI=1/C5H12N2O/c1-2-3-7-5(8)4-6/h2-4,6H2,1H3,(H,7,8)/p+1

Potential Energy
Epot(MMFF94)=7.22323 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.172 g/mol
• logS: 0.04094
• SlogP: -1.2455
• Reactive groups: 0

Topological Properties

• Globularity: 0.0450271
• Sterimol/B1: 2.38205
• Sterimol/B2: 2.38816
• Sterimol/B3: 2.91059
• Sterimol/B4: 3.07781
• Sterimol/L: 11.9395

Surface and Volume Properties

• Accessible surface: 331.033
• Positive charged surface: 276.482
• Negative charged surface: 54.5514
• Volume: 128.75
• Hydrophobic surface: 175.496
• Hydrophilic surface: 155.537

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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