NCID-ZINC05810254

MMsINC code: MMs02499917

• Type: Neutral
• Formula: C₂₉H₂₄N₂O₈
• SMILES: O1CC2C(C(c3c(cc4OCOc4c3)C2NC(=O)c2ccc(cc2)C#N)c2cc(OC)c(O)c(OC)c2)C1=O
• InChI: InChI=1/C29H24N2O8/c1-35-22-7-16(8-23(36-2)27(22)32)24-17-9-20-21(39-13-38-20)10-18(17)26(19-12-37-29(34)25(19)24)31-28(33)15-5-3-14(11-30)4-6-15/h3-10,19,24-26,32H,12-13H2,1-2H3,(H,31,33)/t19-,24+,25-,26+/m0/s1

Potential Energy
Epot(MMFF94)=169.789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.517 g/mol
• logS: -5.5599
• SlogP: 3.51108
• Reactive groups: 0

Topological Properties

• Globularity: 0.163253
• Sterimol/B1: 2.37021
• Sterimol/B2: 5.86519
• Sterimol/B3: 7.002
• Sterimol/B4: 7.29808
• Sterimol/L: 19.3164

Surface and Volume Properties

• Accessible surface: 756.415
• Positive charged surface: 507.187
• Negative charged surface: 249.229
• Volume: 465
• Hydrophobic surface: 486.927
• Hydrophilic surface: 269.488

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0