ACROSORGANICS-ZINC03861663

MMsINC code: MMs00016046

• Type: Ionized
• Formula: C₁₄H₂₂N₂O₁₀-2
• SMILES: O(CC[NH+](CC(=O)[O-])CC(=O)[O-])CCOCC[NH+](CC(=O)[O-])CC(=O)[O-]
• InChI: InChI=1/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-2

Potential Energy
Epot(MMFF94)=109.265 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.334 g/mol
• logS: -0.64798
• SlogP: -10.211
• Reactive groups: 0

Topological Properties

• Globularity: 0.132573
• Sterimol/B1: 3.59723
• Sterimol/B2: 4.07176
• Sterimol/B3: 5.44022
• Sterimol/B4: 5.51158
• Sterimol/L: 18.0542

Surface and Volume Properties

• Accessible surface: 597.751
• Positive charged surface: 361.186
• Negative charged surface: 236.565
• Volume: 330.875
• Hydrophobic surface: 260.892
• Hydrophilic surface: 336.859

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 8
• Basic groups: 2
• 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