MMsINC Database Search


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

MMsINC code: MMs01321401

Type: Neutral
Formula: C₂₅H₁₇Cl₃N₂O₃

SMILES:

Clc1c(ccc(Cl)c1Cl)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C25H17Cl3N2O3/c1-2-33-25(32)16-8-4-6-10-20(16)30-24(31)17-13-21(29-19-9-5-3-7-14(17)19)15-11-12-18(26)23(28)22(15)27/h3-13H,2H2,1H3,(H,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.352 kcal/mol

Physical Properties
Molecular Weight: 499.781 g/mol	logS: -9.2504	SlogP: 7.291	Reactive groups: 0

Topological Properties
Globularity: 0.086719	Sterimol/B1: 2.62637	Sterimol/B2: 5.025	Sterimol/B3: 5.58069
Sterimol/B4: 10.1515	Sterimol/L: 14.7011

Surface and Volume Properties
Accessible surface: 747.211	Positive charged surface: 356.701	Negative charged surface: 381.568	Volume: 427.875
Hydrophobic surface: 664.294	Hydrophilic surface: 82.917

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.