NCID-ZINC05520020

MMsINC code: MMs02470257

• Type: Neutral
• Formula: C₂₉H₄₇N₅O₈
• SMILES: O1C(CC2OC2)C(=O)N2C(CCC2)C(=O)NC(C(CC)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C)C(=O)NCCC1=O
• InChI: InChI=1/C29H47N5O8/c1-8-17(4)23-28(39)33(7)24(16(2)3)29(40)32(6)18(5)25(36)30-12-11-22(35)42-21(14-19-15-41-19)27(38)34-13-9-10-20(34)26(37)31-23/h16-21,23-24H,8-15H2,1-7H3,(H,30,36)(H,31,37)/t17-,18+,19+,20+,21+,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=226.474 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 593.722 g/mol
• logS: -3.92391
• SlogP: 0.0588
• Reactive groups: 1

Topological Properties

• Globularity: 0.0775804
• Sterimol/B1: 2.33946
• Sterimol/B2: 3.99234
• Sterimol/B3: 4.15186
• Sterimol/B4: 13.8933
• Sterimol/L: 17.2911

Surface and Volume Properties

• Accessible surface: 818.494
• Positive charged surface: 577.094
• Negative charged surface: 241.4
• Volume: 565.375
• Hydrophobic surface: 605.409
• Hydrophilic surface: 213.085

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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