MMsINC Database Search


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MMsINC code: MMs01974262

Type: Ionized
Formula: C₁₇H₁₀ClN₂O₄-

SMILES:

ClC1=C(Nc2ccc(cc2)C(=O)[O-])C(=O)N(C1=O)c1ccccc1

InChI:

InChI=1/C17H11ClN2O4/c18-13-14(19-11-8-6-10(7-9-11)17(23)24)16(22)20(15(13)21)12-4-2-1-3-5-12/h1-9,19H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2044 kcal/mol

Physical Properties
Molecular Weight: 341.73 g/mol	logS: -5.23998	SlogP: 1.5947	Reactive groups: 1

Topological Properties
Globularity: 0.0195867	Sterimol/B1: 2.49069	Sterimol/B2: 3.01685	Sterimol/B3: 3.02266
Sterimol/B4: 8.2795	Sterimol/L: 16.6759

Surface and Volume Properties
Accessible surface: 545.427	Positive charged surface: 228.9	Negative charged surface: 316.528	Volume: 290.75
Hydrophobic surface: 387.236	Hydrophilic surface: 158.191

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:

MMs01974261
IFLAB-ZINC00118726