MMsINC Database Search


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MMsINC code: MMs02473637

Type: Tautomer
Formula: C₁₈H₁₄Cl₃NO₃

SMILES:

Clc1ccc(Cl)cc1NC(=O)CC/C(/O)=C\C(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C18H14Cl3NO3/c19-12-3-1-11(2-4-12)17(24)10-14(23)6-8-18(25)22-16-9-13(20)5-7-15(16)21/h1-5,7,9-10,23H,6,8H2,(H,22,25)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9644 kcal/mol

Physical Properties
Molecular Weight: 398.673 g/mol	logS: -5.83283	SlogP: 5.6903	Reactive groups: 1

Topological Properties
Globularity: 0.0523564	Sterimol/B1: 3.30424	Sterimol/B2: 4.64843	Sterimol/B3: 4.71039
Sterimol/B4: 7.45751	Sterimol/L: 18.3511

Surface and Volume Properties
Accessible surface: 627.056	Positive charged surface: 242.822	Negative charged surface: 384.234	Volume: 334.25
Hydrophobic surface: 535.167	Hydrophilic surface: 91.889

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Parent related molecule:

MMs02473633
NCID-ZINC05545295