SIAL-ZINC04535642

MMsINC code: MMs03919215

• Type: Neutral
• Formula: C₃₁H₄₂N₆O₇
• SMILES: O=C1NC(CC(O)=O)C(=O)N2C(CCC2)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m1/s1

Potential Energy
Epot(MMFF94)=306.845 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 610.712 g/mol
• logS: -5.33582
• SlogP: 0.83097
• Reactive groups: 0

Topological Properties

• Globularity: 0.143829
• Sterimol/B1: 4.62627
• Sterimol/B2: 4.72297
• Sterimol/B3: 5.01058
• Sterimol/B4: 10.6636
• Sterimol/L: 17.5159

Surface and Volume Properties

• Accessible surface: 826.684
• Positive charged surface: 560.152
• Negative charged surface: 263.684
• Volume: 566.5
• Hydrophobic surface: 544.087
• Hydrophilic surface: 282.597

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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