NCID-ZINC05124489

MMsINC code: MMs02443631

• Type: Neutral
• Formula: C₃₃H₂₉N₃O₁₀
• SMILES: O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1N1C=C(C(OCC)=O)C(=NC1=O)N
• InChI: InChI=1/C33H29N3O10/c1-2-42-32(40)23-18-36(33(41)35-27(23)34)28-26(46-31(39)22-16-10-5-11-17-22)25(45-30(38)21-14-8-4-9-15-21)24(44-28)19-43-29(37)20-12-6-3-7-13-20/h3-18,24-26,28H,2,19H2,1H3,(H2,34,35,41)/t24-,25+,26-,28-/m0/s1

Potential Energy
Epot(MMFF94)=132.717 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 627.606 g/mol
• logS: -7.95321
• SlogP: 3.2593
• Reactive groups: 0

Topological Properties

• Globularity: 0.402856
• Sterimol/B1: 2.14698
• Sterimol/B2: 6.86593
• Sterimol/B3: 8.16826
• Sterimol/B4: 14.8938
• Sterimol/L: 19.7397

Surface and Volume Properties

• Accessible surface: 980.129
• Positive charged surface: 559.683
• Negative charged surface: 420.446
• Volume: 561.625
• Hydrophobic surface: 730.852
• Hydrophilic surface: 249.277

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• 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: 2
• Oprea's lead like rule: 0