MMsINC Database Search


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MMsINC code: MMs02307692

Type: Ionized
Formula: C₂₂H₁₃ClNO₂-

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2-c2ccccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C22H14ClNO2/c23-16-11-9-15(10-12-16)20-13-19(22(25)26)18-8-4-7-17(21(18)24-20)14-5-2-1-3-6-14/h1-13H,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9357 kcal/mol

Physical Properties
Molecular Weight: 358.804 g/mol	logS: -7.75912	SlogP: 4.5857	Reactive groups: 0

Topological Properties
Globularity: 0.0694735	Sterimol/B1: 2.56764	Sterimol/B2: 3.29717	Sterimol/B3: 3.4114
Sterimol/B4: 10.9798	Sterimol/L: 13.9219

Surface and Volume Properties
Accessible surface: 585.317	Positive charged surface: 247.891	Negative charged surface: 324.149	Volume: 332.375
Hydrophobic surface: 492.821	Hydrophilic surface: 92.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02307691
NCID-ZINC01671669