NCID-ZINC05723792

MMsINC code: MMs02490605

• Type: Neutral
• Formula: C₂₅H₁₆Cl₂N₂O₆
• SMILES: Clc1cc(ccc1Cl)C(=O)\C(=C(/O)\C(=O)Nc1ccccc1C(=O)N)\C1OC(=O)c2c1cccc2
• InChI: InChI=1/C25H16Cl2N2O6/c26-16-10-9-12(11-17(16)27)20(30)19(22-13-5-1-2-6-14(13)25(34)35-22)21(31)24(33)29-18-8-4-3-7-15(18)23(28)32/h1-11,22,31H,(H2,28,32)(H,29,33)/b21-19-/t22-/m0/s1

Potential Energy
Epot(MMFF94)=126.587 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.317 g/mol
• logS: -7.89488
• SlogP: 4.733
• Reactive groups: 1

Topological Properties

• Globularity: 0.155762
• Sterimol/B1: 2.34315
• Sterimol/B2: 3.55192
• Sterimol/B3: 6.51311
• Sterimol/B4: 11.1107
• Sterimol/L: 16.4418

Surface and Volume Properties

• Accessible surface: 719.203
• Positive charged surface: 330.183
• Negative charged surface: 389.02
• Volume: 422.375
• Hydrophobic surface: 509.898
• Hydrophilic surface: 209.305

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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