ACROSORGANICS-ZINC04262601

MMsINC code: MMs00017690

• Type: Neutral
• Formula: C₄₀H₃₃N₃O₄
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1n(cnc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(O)=O
• InChI: InChI=1/C40H33N3O4/c44-38(45)37(42-39(46)47-26-36-34-22-12-10-20-32(34)33-21-11-13-23-35(33)36)24-31-25-41-27-43(31)40(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-23,25,27,36-37H,24,26H2,(H,42,46)(H,44,45)/t37-/m0/s1

Potential Energy
Epot(MMFF94)=225.974 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 619.721 g/mol
• logS: -9.8727
• SlogP: 7.56917
• Reactive groups: 0

Topological Properties

• Globularity: 0.107512
• Sterimol/B1: 2.37749
• Sterimol/B2: 3.68829
• Sterimol/B3: 7.18809
• Sterimol/B4: 9.49828
• Sterimol/L: 19.8387

Surface and Volume Properties

• Accessible surface: 894.458
• Positive charged surface: 533.106
• Negative charged surface: 351.647
• Volume: 597
• Hydrophobic surface: 783.894
• Hydrophilic surface: 110.564

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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