MMsINC Database Search


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MMsINC code: MMs00689647

Type: Neutral
Formula: C₁₈H₁₃Cl₃N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1cc(Cl)ccc1C

InChI:

InChI=1/C18H13Cl3N2O2/c1-9-6-7-11(19)8-14(9)22-18(24)15-10(2)25-23-17(15)16-12(20)4-3-5-13(16)21/h3-8H,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.134 kcal/mol

Physical Properties
Molecular Weight: 395.673 g/mol	logS: -7.07313	SlogP: 6.17094	Reactive groups: 0

Topological Properties
Globularity: 0.243677	Sterimol/B1: 2.64303	Sterimol/B2: 5.78997	Sterimol/B3: 6.02507
Sterimol/B4: 6.85119	Sterimol/L: 12.383

Surface and Volume Properties
Accessible surface: 586.141	Positive charged surface: 225.226	Negative charged surface: 360.915	Volume: 331.875
Hydrophobic surface: 550.298	Hydrophilic surface: 35.843

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.