MMsINC Database Search


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MMsINC code: MMs01981463

Type: Ionized
Formula: C₁₇H₉Cl₂N₂O₄-

SMILES:

ClC1=C(Nc2ccc(cc2)C(=O)[O-])C(=O)N(C1=O)c1cc(Cl)ccc1

InChI:

InChI=1/C17H10Cl2N2O4/c18-10-2-1-3-12(8-10)21-15(22)13(19)14(16(21)23)20-11-6-4-9(5-7-11)17(24)25/h1-8,20H,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3337 kcal/mol

Physical Properties
Molecular Weight: 376.175 g/mol	logS: -5.97427	SlogP: 2.2481	Reactive groups: 1

Topological Properties
Globularity: 0.0196576	Sterimol/B1: 2.65667	Sterimol/B2: 2.86364	Sterimol/B3: 5.57222
Sterimol/B4: 6.8517	Sterimol/L: 16.7155

Surface and Volume Properties
Accessible surface: 574.882	Positive charged surface: 209.466	Negative charged surface: 365.416	Volume: 306.875
Hydrophobic surface: 415.717	Hydrophilic surface: 159.165

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:

MMs01981462
IFLAB-ZINC00946359