MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00868700

Type: Neutral
Formula: C₂₄H₂₂ClNO₃

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)COc2ccccc2C(C)C)cc1

InChI:

InChI=1/C24H22ClNO3/c1-16(2)19-10-6-7-11-22(19)29-15-23(27)26-21-13-12-18(25)14-20(21)24(28)17-8-4-3-5-9-17/h3-14,16H,15H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.58 kcal/mol

Physical Properties
Molecular Weight: 407.897 g/mol	logS: -7.4297	SlogP: 5.7119	Reactive groups: 0

Topological Properties
Globularity: 0.110521	Sterimol/B1: 4.02755	Sterimol/B2: 4.48205	Sterimol/B3: 4.51764
Sterimol/B4: 8.24233	Sterimol/L: 15.7349

Surface and Volume Properties
Accessible surface: 694.293	Positive charged surface: 363.318	Negative charged surface: 330.975	Volume: 389.5
Hydrophobic surface: 592.153	Hydrophilic surface: 102.14

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.