MMsINC Database Search


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MMsINC code: MMs01975784

Type: Ionized
Formula: C₁₆H₁₃ClNO₄-

SMILES:

Clc1cccc(NC(=O)c2ccc(OCC(=O)[O-])cc2)c1C

InChI:

InChI=1/C16H14ClNO4/c1-10-13(17)3-2-4-14(10)18-16(21)11-5-7-12(8-6-11)22-9-15(19)20/h2-8H,9H2,1H3,(H,18,21)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1059 kcal/mol

Physical Properties
Molecular Weight: 318.736 g/mol	logS: -4.5563	SlogP: 2.02942	Reactive groups: 0

Topological Properties
Globularity: 0.0257419	Sterimol/B1: 2.36893	Sterimol/B2: 2.39727	Sterimol/B3: 3.37112
Sterimol/B4: 6.60254	Sterimol/L: 17.7832

Surface and Volume Properties
Accessible surface: 548.761	Positive charged surface: 250.544	Negative charged surface: 298.217	Volume: 283.5
Hydrophobic surface: 410.516	Hydrophilic surface: 138.245

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:

MMs01975783
IFLAB-ZINC00148369