MMsINC Database Search


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MMsINC code: MMs02830557

Type: Ionized
Formula: C₁₈H₁₁Cl₂N₂O₄-

SMILES:

ClC1=C(Nc2ccc(cc2)C(=O)[O-])C(=O)N(C1=O)c1cc(Cl)c(cc1)C

InChI:

InChI=1/C18H12Cl2N2O4/c1-9-2-7-12(8-13(9)19)22-16(23)14(20)15(17(22)24)21-11-5-3-10(4-6-11)18(25)26/h2-8,21H,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5363 kcal/mol

Physical Properties
Molecular Weight: 390.202 g/mol	logS: -6.13474	SlogP: 2.55652	Reactive groups: 1

Topological Properties
Globularity: 0.0183071	Sterimol/B1: 2.57333	Sterimol/B2: 2.99244	Sterimol/B3: 3.59374
Sterimol/B4: 8.41786	Sterimol/L: 17.5842

Surface and Volume Properties
Accessible surface: 594.918	Positive charged surface: 234.788	Negative charged surface: 360.13	Volume: 325.375
Hydrophobic surface: 437.655	Hydrophilic surface: 157.263

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

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Parent related molecule:

MMs02830556
PUBCHEM-ZINC01924851