PUBCHEM-ZINC05441957

MMsINC code: MMs03269908

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₇
• SMILES: O1C(Cc2c(C1=O)c(O)ccc2)C(NC(=O)C(O)C(O)CC(N)C(=O)N)CC(C)C
• InChI: InChI=1/C20H29N3O7/c1-9(2)6-12(23-19(28)17(26)14(25)8-11(21)18(22)27)15-7-10-4-3-5-13(24)16(10)20(29)30-15/h3-5,9,11-12,14-15,17,24-26H,6-8,21H2,1-2H3,(H2,22,27)(H,23,28)/t11-,12+,14+,15-,17+/m0/s1

Potential Energy
Epot(MMFF94)=131.709 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.466 g/mol
• logS: -3.08713
• SlogP: -1.07093
• Reactive groups: 0

Topological Properties

• Globularity: 0.0568333
• Sterimol/B1: 2.4501
• Sterimol/B2: 2.53231
• Sterimol/B3: 4.23457
• Sterimol/B4: 10.9716
• Sterimol/L: 16.5077

Surface and Volume Properties

• Accessible surface: 672.646
• Positive charged surface: 450.068
• Negative charged surface: 222.578
• Volume: 388.125
• Hydrophobic surface: 329.504
• Hydrophilic surface: 343.142

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0