NCID-ZINC05460381

MMsINC code: MMs02463737

• Type: Neutral
• Formula: C₃₂H₃₂N₄O₇
• SMILES: O(Cc1ccccc1)C(=O)N(C(Cc1nc[nH]c1)C(=O)NC(Cc1ccccc1)C(OC)=O)C(OCc1ccccc1)=O
• InChI: InChI=1/C32H32N4O7/c1-41-30(38)27(17-23-11-5-2-6-12-23)35-29(37)28(18-26-19-33-22-34-26)36(31(39)42-20-24-13-7-3-8-14-24)32(40)43-21-25-15-9-4-10-16-25/h2-16,19,22,27-28H,17-18,20-21H2,1H3,(H,33,34)(H,35,37)/t27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=97.8069 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.629 g/mol
• logS: -6.73049
• SlogP: 4.72964
• Reactive groups: 0

Topological Properties

• Globularity: 0.257751
• Sterimol/B1: 2.0117
• Sterimol/B2: 4.64061
• Sterimol/B3: 7.64706
• Sterimol/B4: 12.4413
• Sterimol/L: 18.1138

Surface and Volume Properties

• Accessible surface: 853.277
• Positive charged surface: 563.597
• Negative charged surface: 289.68
• Volume: 553.125
• Hydrophobic surface: 695.014
• Hydrophilic surface: 158.263

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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