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MMsINC code: MMs01244189

Type: Ionized
Formula: C₁₈H₁₂ClN₂O₄-

SMILES:

ClC1=C(Nc2ccc(cc2)C(=O)[O-])C(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C18H13ClN2O4/c19-14-15(20-13-8-6-12(7-9-13)18(24)25)17(23)21(16(14)22)10-11-4-2-1-3-5-11/h1-9,20H,10H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1075 kcal/mol

Physical Properties
Molecular Weight: 355.757 g/mol	logS: -5.18402	SlogP: 1.8567	Reactive groups: 1

Topological Properties
Globularity: 0.0522509	Sterimol/B1: 2.79205	Sterimol/B2: 2.89993	Sterimol/B3: 4.79246
Sterimol/B4: 8.43121	Sterimol/L: 16.3777

Surface and Volume Properties
Accessible surface: 571.998	Positive charged surface: 254.761	Negative charged surface: 317.237	Volume: 309.125
Hydrophobic surface: 406.432	Hydrophilic surface: 165.566

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:

MMs01244188
ENAMINE-ZINC01779590