PUBCHEM-ZINC05113461

MMsINC code: MMs03201715

• Type: Neutral
• Formula: C₆H₁₆N₂O₂
• SMILES: OC(C(O)CCN)CCN
• InChI: InChI=1/C6H16N2O2/c7-3-1-5(9)6(10)2-4-8/h5-6,9-10H,1-4,7-8H2/t5-,6+

Potential Energy
Epot(MMFF94)=14.814 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.206 g/mol
• logS: 1.02828
• SlogP: -1.5942
• Reactive groups: 0

Topological Properties

• Globularity: 0.0683199
• Sterimol/B1: 2.54339
• Sterimol/B2: 3.28783
• Sterimol/B3: 3.29378
• Sterimol/B4: 3.75978
• Sterimol/L: 12.9328

Surface and Volume Properties

• Accessible surface: 359.208
• Positive charged surface: 296.36
• Negative charged surface: 62.8479
• Volume: 156.875
• Hydrophobic surface: 156.025
• Hydrophilic surface: 203.183

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• 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