PUBCHEM-ZINC05828716

MMsINC code: MMs03404140

• Type: Ionized
• Formula: C₈H₂₁N₂O₄+
• SMILES: OCC(NCC[NH2+]C(CO)CO)CO
• InChI: InChI=1/C8H20N2O4/c11-3-7(4-12)9-1-2-10-8(5-13)6-14/h7-14H,1-6H2/p+1

Potential Energy
Epot(MMFF94)=43.1662 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 209.266 g/mol
• logS: 1.71013
• SlogP: -4.1542
• Reactive groups: 0

Topological Properties

• Globularity: 0.0871175
• Sterimol/B1: 2.65344
• Sterimol/B2: 3.46601
• Sterimol/B3: 3.90119
• Sterimol/B4: 4.11964
• Sterimol/L: 13.167

Surface and Volume Properties

• Accessible surface: 441.543
• Positive charged surface: 375.297
• Negative charged surface: 66.2463
• Volume: 205.875
• Hydrophobic surface: 275.987
• Hydrophilic surface: 165.556

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0