MMsINC Database Search


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MMsINC code: MMs03071507

Type: Ionized
Formula: C₁₉H₁₄Cl₂NO₂-

SMILES:

Clc1cc(Cl)cc2c1nc(cc2C(=O)[O-])-c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H15Cl2NO2/c1-10(2)11-3-5-12(6-4-11)17-9-15(19(23)24)14-7-13(20)8-16(21)18(14)22-17/h3-10H,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1328 kcal/mol

Physical Properties
Molecular Weight: 359.232 g/mol	logS: -7.57139	SlogP: 4.6955	Reactive groups: 0

Topological Properties
Globularity: 0.0342721	Sterimol/B1: 2.4999	Sterimol/B2: 4.31438	Sterimol/B3: 5.07851
Sterimol/B4: 6.22432	Sterimol/L: 17.7149

Surface and Volume Properties
Accessible surface: 589.763	Positive charged surface: 243.224	Negative charged surface: 335.937	Volume: 321.75
Hydrophobic surface: 454.353	Hydrophilic surface: 135.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03071506
PUBCHEM-ZINC03756895