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MMsINC code: MMs00568427

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7242 kcal/mol

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

Topological Properties
Globularity: 0.0898388	Sterimol/B1: 2.30569	Sterimol/B2: 4.72465	Sterimol/B3: 4.8464
Sterimol/B4: 6.07893	Sterimol/L: 15.2954

Surface and Volume Properties
Accessible surface: 570.406	Positive charged surface: 214.919	Negative charged surface: 355.487	Volume: 306.5
Hydrophobic surface: 463.757	Hydrophilic surface: 106.649

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

MMs00568428
CHEMBLOCK-ZINC04685900