NCID-ZINC01667836

MMsINC code: MMs02303944

• Type: Ionized
• Formula: C₁₁H₂₄N₂O₃+2
• SMILES: O(C(=O)CCOCC[NH+]1CC1)CC[NH+](C)C
• InChI: InChI=1/C11H22N2O3/c1-12(2)6-10-16-11(14)3-8-15-9-7-13-4-5-13/h3-10H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=44.6451 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 232.324 g/mol
• logS: 0.08089
• SlogP: -3.0207
• Reactive groups: 1

Topological Properties

• Globularity: 0.0554872
• Sterimol/B1: 2.31171
• Sterimol/B2: 4.07822
• Sterimol/B3: 4.36043
• Sterimol/B4: 4.78978
• Sterimol/L: 15.78

Surface and Volume Properties

• Accessible surface: 525.923
• Positive charged surface: 494.747
• Negative charged surface: 31.1766
• Volume: 251.25
• Hydrophobic surface: 410.183
• Hydrophilic surface: 115.74

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 2
• 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