MMsINC Database Search


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MMsINC code: MMs02834571

Type: Ionized
Formula: C₁₈H₁₁Cl₂N₂O₄-

SMILES:

ClC1=C(Nc2ccc(cc2)C(=O)[O-])C(=O)N(Cc2ccc(Cl)cc2)C1=O

InChI:

InChI=1/C18H12Cl2N2O4/c19-12-5-1-10(2-6-12)9-22-16(23)14(20)15(17(22)24)21-13-7-3-11(4-8-13)18(25)26/h1-8,21H,9H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1098 kcal/mol

Physical Properties
Molecular Weight: 390.202 g/mol	logS: -5.91831	SlogP: 2.5101	Reactive groups: 1

Topological Properties
Globularity: 0.0616181	Sterimol/B1: 3.60574	Sterimol/B2: 4.10913	Sterimol/B3: 5.7857
Sterimol/B4: 6.41874	Sterimol/L: 15.6623

Surface and Volume Properties
Accessible surface: 592.715	Positive charged surface: 231.866	Negative charged surface: 360.849	Volume: 325.625
Hydrophobic surface: 424.216	Hydrophilic surface: 168.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02834570
PUBCHEM-ZINC01956321