NCID-ZINC05542121

MMsINC code: MMs02472425

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=103.912 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: 0.136819
• Sterimol/B1: 2.2417
• Sterimol/B2: 5.491
• Sterimol/B3: 8.66166
• Sterimol/B4: 11.3301
• Sterimol/L: 20.0008

Surface and Volume Properties

• Accessible surface: 923.649
• Positive charged surface: 590.833
• Negative charged surface: 332.816
• Volume: 521.125
• Hydrophobic surface: 728.055
• Hydrophilic surface: 195.594

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