MMsINC Database Search


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MMsINC code: MMs02906916

Type: Neutral
Formula: C₂₄H₂₀ClNO₃

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)COc2ccccc2CC=C)cc1

InChI:

InChI=1/C24H20ClNO3/c1-2-8-17-9-6-7-12-22(17)29-16-23(27)26-21-14-13-19(25)15-20(21)24(28)18-10-4-3-5-11-18/h2-7,9-15H,1,8,16H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.841 kcal/mol

Physical Properties
Molecular Weight: 405.881 g/mol	logS: -7.39695	SlogP: 5.31697	Reactive groups: 0

Topological Properties
Globularity: 0.0876191	Sterimol/B1: 3.93385	Sterimol/B2: 4.0016	Sterimol/B3: 4.54787
Sterimol/B4: 8.82634	Sterimol/L: 15.5388

Surface and Volume Properties
Accessible surface: 691.758	Positive charged surface: 352.477	Negative charged surface: 339.281	Volume: 385.875
Hydrophobic surface: 584.43	Hydrophilic surface: 107.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.