NCID-ZINC05810258

MMsINC code: MMs02499921

• Type: Neutral
• Formula: C₂₉H₂₄N₂O₈
• SMILES: O1CC2C(C(c3c(cc4OCOc4c3)C2NC(=O)c2cc(ccc2)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)15-5-3-4-14(6-15)11-30/h3-10,19,24-26,32H,12-13H2,1-2H3,(H,31,33)/t19-,24-,25+,26-/m1/s1

Potential Energy
Epot(MMFF94)=175.648 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: 0.115052
• Sterimol/B1: 2.18515
• Sterimol/B2: 4.35843
• Sterimol/B3: 6.87835
• Sterimol/B4: 8.333
• Sterimol/L: 19.8027

Surface and Volume Properties

• Accessible surface: 766.133
• Positive charged surface: 518.732
• Negative charged surface: 247.401
• Volume: 464.25
• Hydrophobic surface: 505.487
• Hydrophilic surface: 260.646

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