NCID-ZINC05316331

MMsINC code: MMs02451028

• Type: Neutral
• Formula: C₂₉H₂₀ClNO₅
• SMILES: Clc1cc(C)c(NC(=O)C(=O)\C(=C(/O)\c2cc3c(cc2)cccc3)\C2OC(=O)c3c2cccc3)cc1
• InChI: InChI=1/C29H20ClNO5/c1-16-14-20(30)12-13-23(16)31-28(34)26(33)24(27-21-8-4-5-9-22(21)29(35)36-27)25(32)19-11-10-17-6-2-3-7-18(17)15-19/h2-15,27,32H,1H3,(H,31,34)/b25-24-/t27-/m1/s1

Potential Energy
Epot(MMFF94)=138.153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.934 g/mol
• logS: -8.94682
• SlogP: 6.28572
• Reactive groups: 1

Topological Properties

• Globularity: 0.258554
• Sterimol/B1: 2.85581
• Sterimol/B2: 4.53375
• Sterimol/B3: 6.644
• Sterimol/B4: 9.62651
• Sterimol/L: 16.2738

Surface and Volume Properties

• Accessible surface: 742.187
• Positive charged surface: 363.416
• Negative charged surface: 371.686
• Volume: 446.75
• Hydrophobic surface: 619.705
• Hydrophilic surface: 122.482

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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