PUBCHEM-ZINC06522364

MMsINC code: MMs03780702

• Type: Ionized
• Formula: C₂₀H₂₃N₂O₆-
• SMILES: Oc1ccc(cc1C(NCC[NH2+]C(C(=O)[O-])c1cc(ccc1O)C)C(=O)[O-])C
• InChI: InChI=1/C20H24N2O6/c1-11-3-5-15(23)13(9-11)17(19(25)26)21-7-8-22-18(20(27)28)14-10-12(2)4-6-16(14)24/h3-6,9-10,17-18,21-24H,7-8H2,1-2H3,(H,25,26)(H,27,28)/p-1/t17-,18+

Potential Energy
Epot(MMFF94)=43.1188 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.412 g/mol
• logS: -3.37235
• SlogP: -1.65916
• Reactive groups: 0

Topological Properties

• Globularity: 0.192289
• Sterimol/B1: 2.1475
• Sterimol/B2: 3.33116
• Sterimol/B3: 5.61368
• Sterimol/B4: 8.19859
• Sterimol/L: 14.7108

Surface and Volume Properties

• Accessible surface: 626.972
• Positive charged surface: 371.12
• Negative charged surface: 255.852
• Volume: 359.125
• Hydrophobic surface: 450.146
• Hydrophilic surface: 176.826

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 4
• Basic groups: 1
• 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