PUBCHEM-ZINC06761031

MMsINC code: MMs03854317

• Type: Ionized
• Formula: C₆H₁₆N₂O+2
• SMILES: OC1CC([NH3+])CC([NH3+])C1
• InChI: InChI=1/C6H14N2O/c7-4-1-5(8)3-6(9)2-4/h4-6,9H,1-3,7-8H2/p+2/t4-,5+,6+

Potential Energy
Epot(MMFF94)=19.2972 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.207 g/mol
• logS: 0.52391
• SlogP: -2.2478
• Reactive groups: 0

Topological Properties

• Globularity: 0.20961
• Sterimol/B1: 2.37801
• Sterimol/B2: 2.89264
• Sterimol/B3: 3.10642
• Sterimol/B4: 5.43131
• Sterimol/L: 9.26453

Surface and Volume Properties

• Accessible surface: 326.277
• Positive charged surface: 296.92
• Negative charged surface: 29.3568
• Volume: 141.25
• Hydrophobic surface: 149.751
• Hydrophilic surface: 176.526

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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