CHEMBLOCK-ZINC04343734

MMsINC code: MMs00548225

• Type: Ionized
• Formula: C₅H₁₃N₂O+
• SMILES: O1CCNCC1C[NH3+]
• InChI: InChI=1/C5H12N2O/c6-3-5-4-7-1-2-8-5/h5,7H,1-4,6H2/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=30.1446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.172 g/mol
• logS: 0.68407
• SlogP: -1.7833
• Reactive groups: 0

Topological Properties

• Globularity: 0.151226
• Sterimol/B1: 2.57667
• Sterimol/B2: 3.233
• Sterimol/B3: 3.51585
• Sterimol/B4: 4.05633
• Sterimol/L: 9.61863

Surface and Volume Properties

• Accessible surface: 303.376
• Positive charged surface: 288.251
• Negative charged surface: 15.1244
• Volume: 125
• Hydrophobic surface: 193.135
• Hydrophilic surface: 110.241

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1