NCID-ZINC05700120

MMsINC code: MMs02486573

• Type: Neutral
• Formula: C₂₄H₂₇N₃O₁₁
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(OCc2ccccc2)=O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C24H27N3O11/c1-13(28)34-12-17-20(36-14(2)29)21(37-15(3)30)19(22(38-17)27-10-9-18(31)25-23(27)32)26-24(33)35-11-16-7-5-4-6-8-16/h4-10,17,19-22H,11-12H2,1-3H3,(H,26,33)(H,25,31,32)/t17-,19-,20+,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=150.629 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 533.49 g/mol
• logS: -3.74315
• SlogP: 0.7647
• Reactive groups: 0

Topological Properties

• Globularity: 0.145527
• Sterimol/B1: 2.42214
• Sterimol/B2: 5.6584
• Sterimol/B3: 7.77066
• Sterimol/B4: 8.8166
• Sterimol/L: 20.1999

Surface and Volume Properties

• Accessible surface: 787.164
• Positive charged surface: 461.586
• Negative charged surface: 325.578
• Volume: 456.25
• Hydrophobic surface: 552.498
• Hydrophilic surface: 234.666

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0