SIAL-ZINC04533764

MMsINC code: MMs03918860

• Type: Neutral
• Formula: C₃₃H₃₉N₅O₁₀
• SMILES: O1c2c(ccc(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc3ccc(O)cc3)C(C)C)C)CC(O)=O)c2)C(=CC1=O)C
• InChI: InChI=1/C33H39N5O10/c1-16(2)29(38-32(46)24(35-19(5)39)13-20-6-9-22(40)10-7-20)33(47)34-18(4)30(44)37-25(15-27(41)42)31(45)36-21-8-11-23-17(3)12-28(43)48-26(23)14-21/h6-12,14,16,18,24-25,29,40H,13,15H2,1-5H3,(H,34,47)(H,35,39)(H,36,45)(H,37,44)(H,38,46)(H,41,42)/t18-,24+,25-,29+/m0/s1

Potential Energy
Epot(MMFF94)=179.952 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 665.7 g/mol
• logS: -6.40427
• SlogP: 1.00537
• Reactive groups: 0

Topological Properties

• Globularity: 0.0517873
• Sterimol/B1: 5.04342
• Sterimol/B2: 5.14227
• Sterimol/B3: 5.59305
• Sterimol/B4: 7.231
• Sterimol/L: 27.8035

Surface and Volume Properties

• Accessible surface: 1027.41
• Positive charged surface: 615.136
• Negative charged surface: 412.274
• Volume: 604.875
• Hydrophobic surface: 640.604
• Hydrophilic surface: 386.806

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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