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MMsINC code: MMs00568429

Type: Neutral
Formula: C₁₆H₁₂Cl₃NO₃

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(CC(O)=O)c1cc(Cl)ccc1

InChI:

InChI=1/C16H12Cl3NO3/c17-10-3-1-2-9(6-10)14(8-15(21)22)20-16(23)12-5-4-11(18)7-13(12)19/h1-7,14H,8H2,(H,20,23)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.472 kcal/mol

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

Topological Properties
Globularity: 0.0883735	Sterimol/B1: 2.22754	Sterimol/B2: 4.55504	Sterimol/B3: 4.89273
Sterimol/B4: 6.243	Sterimol/L: 15.08

Surface and Volume Properties
Accessible surface: 569.404	Positive charged surface: 216.069	Negative charged surface: 353.336	Volume: 302.375
Hydrophobic surface: 464.218	Hydrophilic surface: 105.186

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

MMs00568430
CHEMBLOCK-ZINC04685901