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MMsINC code: MMs01761681

Type: Tautomer
Formula: C₂₃H₁₆Cl₂N₂O₃

SMILES:

Clc1ccc(cc1)C1N(Cc2cccnc2)C(=O)C(O)=C1C(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C23H16Cl2N2O3/c24-17-7-3-15(4-8-17)20-19(21(28)16-5-9-18(25)10-6-16)22(29)23(30)27(20)13-14-2-1-11-26-12-14/h1-12,20,29H,13H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3112 kcal/mol

Physical Properties
Molecular Weight: 439.298 g/mol	logS: -5.84094	SlogP: 5.5288	Reactive groups: 1

Topological Properties
Globularity: 0.311669	Sterimol/B1: 4.25606	Sterimol/B2: 4.32642	Sterimol/B3: 6.00315
Sterimol/B4: 10.0744	Sterimol/L: 14.2585

Surface and Volume Properties
Accessible surface: 664.412	Positive charged surface: 307.284	Negative charged surface: 357.128	Volume: 384.75
Hydrophobic surface: 542.351	Hydrophilic surface: 122.061

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

search links for this molecule:

Parent related molecule:

MMs01761680
IBS-ZINC01151877