NCID-ZINC05460438

MMsINC code: MMs02463746

• Type: Neutral
• Formula: C₃₄H₃₃N₅O₇
• SMILES: O(Cc1ccccc1)C(=O)N(C(Cc1nc[nH]c1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)C(OCc1ccccc1)=O
• InChI: InChI=1/C34H33N5O7/c1-44-32(41)29(16-25-18-36-28-15-9-8-14-27(25)28)38-31(40)30(17-26-19-35-22-37-26)39(33(42)45-20-23-10-4-2-5-11-23)34(43)46-21-24-12-6-3-7-13-24/h2-15,18-19,22,29-30,36H,16-17,20-21H2,1H3,(H,35,37)(H,38,40)/t29-,30+/m1/s1

Potential Energy
Epot(MMFF94)=118.625 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 623.666 g/mol
• logS: -7.02039
• SlogP: 5.21094
• Reactive groups: 0

Topological Properties

• Globularity: 0.230905
• Sterimol/B1: 2.00256
• Sterimol/B2: 4.29508
• Sterimol/B3: 8.01622
• Sterimol/B4: 12.4227
• Sterimol/L: 18.7046

Surface and Volume Properties

• Accessible surface: 876.285
• Positive charged surface: 580.384
• Negative charged surface: 292.872
• Volume: 578.875
• Hydrophobic surface: 683.684
• Hydrophilic surface: 192.601

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 3
• Oprea's lead like rule: 0