NCID-ZINC05581764

MMsINC code: MMs02478035

• Type: Neutral
• Formula: C₃₂H₃₈N₆O₈
• SMILES: O(C(=O)C(NC(=O)CNC(=O)C)CC1c2c(NC1c1[nH]c3c(cccc3)c1CC(NC(=O)CNC(=O)C)C(OC)=O)cccc2)C
• InChI: InChI=1/C32H38N6O8/c1-17(39)33-15-27(41)35-25(31(43)45-3)13-21-19-9-5-7-11-23(19)37-29(21)30-22(20-10-6-8-12-24(20)38-30)14-26(32(44)46-4)36-28(42)16-34-18(2)40/h5-12,21,25-26,29,37-38H,13-16H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/t21-,25+,26+,29+/m1/s1

Potential Energy
Epot(MMFF94)=157.963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 634.69 g/mol
• logS: -5.20863
• SlogP: 1.03417
• Reactive groups: 0

Topological Properties

• Globularity: 0.18715
• Sterimol/B1: 5.02687
• Sterimol/B2: 5.3991
• Sterimol/B3: 7.13239
• Sterimol/B4: 7.96462
• Sterimol/L: 22.1785

Surface and Volume Properties

• Accessible surface: 984.517
• Positive charged surface: 651.726
• Negative charged surface: 332.237
• Volume: 587.75
• Hydrophobic surface: 713.441
• Hydrophilic surface: 271.076

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0