MMsINC Database Search


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

MMsINC code: MMs00865165

Type: Neutral
Formula: C₂₄H₁₈ClNO₃

SMILES:

Clc1cc(-n2c3c(cc(OC(=O)c4ccccc4)cc3)c(C(=O)C)c2C)ccc1

InChI:

InChI=1/C24H18ClNO3/c1-15-23(16(2)27)21-14-20(29-24(28)17-7-4-3-5-8-17)11-12-22(21)26(15)19-10-6-9-18(25)13-19/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.388 kcal/mol

Physical Properties
Molecular Weight: 403.865 g/mol	logS: -6.86666	SlogP: 6.01412	Reactive groups: 0

Topological Properties
Globularity: 0.0604592	Sterimol/B1: 3.2411	Sterimol/B2: 4.39835	Sterimol/B3: 4.40065
Sterimol/B4: 8.21144	Sterimol/L: 18.5689

Surface and Volume Properties
Accessible surface: 683.202	Positive charged surface: 328.188	Negative charged surface: 350.323	Volume: 379.25
Hydrophobic surface: 614.247	Hydrophilic surface: 68.955

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.