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MMsINC code: MMs02815512

Type: Ionized
Formula: C₁₆H₉Cl₃NO₂-

SMILES:

Clc1cc(Cl)ccc1Cn1c2c(cccc2)c(C(=O)[O-])c1Cl

InChI:

InChI=1/C16H10Cl3NO2/c17-10-6-5-9(12(18)7-10)8-20-13-4-2-1-3-11(13)14(15(20)19)16(21)22/h1-7H,8H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1994 kcal/mol

Physical Properties
Molecular Weight: 353.612 g/mol	logS: -6.08067	SlogP: 4.2797	Reactive groups: 0

Topological Properties
Globularity: 0.163291	Sterimol/B1: 3.31235	Sterimol/B2: 4.10295	Sterimol/B3: 4.67328
Sterimol/B4: 7.3747	Sterimol/L: 13.8345

Surface and Volume Properties
Accessible surface: 517.942	Positive charged surface: 165.752	Negative charged surface: 347.336	Volume: 289.375
Hydrophobic surface: 426.869	Hydrophilic surface: 91.073

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

MMs02815511
PUBCHEM-ZINC01588844