NCID-ZINC05542119

MMsINC code: MMs02472424

• Type: Neutral
• Formula: C₂₉H₃₈N₂O₇
• SMILES: O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)CC(C)C)CC(OCc1ccccc1)=O
• InChI: InChI=1/C29H38N2O7/c1-20(2)16-23(31-28(35)38-29(3,4)5)26(33)30-24(27(34)37-19-22-14-10-7-11-15-22)17-25(32)36-18-21-12-8-6-9-13-21/h6-15,20,23-24H,16-19H2,1-5H3,(H,30,33)(H,31,35)/t23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=107.264 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.63 g/mol
• logS: -6.78761
• SlogP: 4.8203
• Reactive groups: 1

Topological Properties

• Globularity: 0.0570604
• Sterimol/B1: 3.70235
• Sterimol/B2: 4.31234
• Sterimol/B3: 4.79021
• Sterimol/B4: 12.0982
• Sterimol/L: 19.3654

Surface and Volume Properties

• Accessible surface: 926.661
• Positive charged surface: 583.25
• Negative charged surface: 343.411
• Volume: 518.75
• Hydrophobic surface: 713.526
• Hydrophilic surface: 213.135

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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