PUBCHEM-ZINC04099057

MMsINC code: MMs03091393

• Type: Neutral
• Formula: C₂₉H₄₇N₅O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CC(C)C)CC(C)C)C(=O)N
• InChI: InChI=1/C29H47N5O6/c1-16(2)12-23(31-19(7)35)27(38)33-25(14-18(5)6)29(40)34-24(13-17(3)4)28(39)32-22(26(30)37)15-20-8-10-21(36)11-9-20/h8-11,16-18,22-25,36H,12-15H2,1-7H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38)(H,34,40)/t22-,23-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=164.304 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 561.724 g/mol
• logS: -6.71242
• SlogP: 1.51737
• Reactive groups: 0

Topological Properties

• Globularity: 0.161634
• Sterimol/B1: 3.88617
• Sterimol/B2: 5.97319
• Sterimol/B3: 7.14848
• Sterimol/B4: 7.48984
• Sterimol/L: 19.3047

Surface and Volume Properties

• Accessible surface: 929.938
• Positive charged surface: 632.74
• Negative charged surface: 297.198
• Volume: 559.125
• Hydrophobic surface: 585.666
• Hydrophilic surface: 344.272

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