NCID-ZINC05723745

MMsINC code: MMs02490543

• Type: Neutral
• Formula: C₂₄H₁₂Cl₅NO₅
• SMILES: Clc1cc(Cl)c(Cl)cc1NC(=O)/C(/O)=C(/C(=O)c1cc(Cl)c(Cl)cc1)\C1OC(=O)c2c1cccc2
• InChI: InChI=1/C24H12Cl5NO5/c25-13-6-5-10(7-14(13)26)20(31)19(22-11-3-1-2-4-12(11)24(34)35-22)21(32)23(33)30-18-9-16(28)15(27)8-17(18)29/h1-9,22,32H,(H,30,33)/b21-19-/t22-/m1/s1

Potential Energy
Epot(MMFF94)=125.696 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 571.627 g/mol
• logS: -9.84563
• SlogP: 7.5943
• Reactive groups: 1

Topological Properties

• Globularity: 0.167143
• Sterimol/B1: 2.49045
• Sterimol/B2: 4.66333
• Sterimol/B3: 5.56473
• Sterimol/B4: 11.2552
• Sterimol/L: 17.3016

Surface and Volume Properties

• Accessible surface: 759.782
• Positive charged surface: 240.708
• Negative charged surface: 519.075
• Volume: 443.125
• Hydrophobic surface: 636.983
• Hydrophilic surface: 122.799

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0