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MMsINC code: MMs00567638

Type: Neutral
Formula: C₁₆H₁₂Cl₃NO₃

SMILES:

Clc1cccc(Cl)c1C(=O)NC(CC(O)=O)c1ccc(Cl)cc1

InChI:

InChI=1/C16H12Cl3NO3/c17-10-6-4-9(5-7-10)13(8-14(21)22)20-16(23)15-11(18)2-1-3-12(15)19/h1-7,13H,8H2,(H,20,23)(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7376 kcal/mol

Physical Properties
Molecular Weight: 372.635 g/mol	logS: -5.37954	SlogP: 4.6881	Reactive groups: 0

Topological Properties
Globularity: 0.108478	Sterimol/B1: 3.1327	Sterimol/B2: 3.98407	Sterimol/B3: 4.57205
Sterimol/B4: 7.81663	Sterimol/L: 14.0959

Surface and Volume Properties
Accessible surface: 543.106	Positive charged surface: 227.944	Negative charged surface: 315.162	Volume: 307.375
Hydrophobic surface: 432.776	Hydrophilic surface: 110.33

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs00567639
CHEMBLOCK-ZINC04653310