NCID-ZINC05883011

MMsINC code: MMs02509297

• Type: Neutral
• Formula: C₂₇H₄₂N₆O₇
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C1N(CCC1)CC(NC(=O)C(N)CC(=O)N)Cc1ccccc1)C(CC)C)CO
• InChI: InChI=1/C27H42N6O7/c1-3-16(2)23(26(38)31-20(15-34)27(39)40)32-25(37)21-10-7-11-33(21)14-18(12-17-8-5-4-6-9-17)30-24(36)19(28)13-22(29)35/h4-6,8-9,16,18-21,23,34H,3,7,10-15,28H2,1-2H3,(H2,29,35)(H,30,36)(H,31,38)(H,32,37)(H,39,40)/t16-,18-,19-,20+,21+,23-/m1/s1

Potential Energy
Epot(MMFF94)=165.557 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 562.668 g/mol
• logS: -3.279
• SlogP: -1.52643
• Reactive groups: 0

Topological Properties

• Globularity: 0.145589
• Sterimol/B1: 5.33854
• Sterimol/B2: 6.13861
• Sterimol/B3: 6.1647
• Sterimol/B4: 6.3074
• Sterimol/L: 20.2407

Surface and Volume Properties

• Accessible surface: 850.253
• Positive charged surface: 600.682
• Negative charged surface: 249.572
• Volume: 531
• Hydrophobic surface: 499.306
• Hydrophilic surface: 350.947

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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