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MMsINC code: MMs02815514

Type: Ionized
Formula: C₁₆H₉Cl₃NO₂-

SMILES:

Clc1ccc(Cl)cc1Cn1c2c(cccc2)c(C(=O)[O-])c1Cl

InChI:

InChI=1/C16H10Cl3NO2/c17-10-5-6-12(18)9(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)=54.6303 kcal/mol

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

Topological Properties
Globularity: 0.17988	Sterimol/B1: 3.2889	Sterimol/B2: 4.47307	Sterimol/B3: 4.70818
Sterimol/B4: 7.32267	Sterimol/L: 13.0548

Surface and Volume Properties
Accessible surface: 516.373	Positive charged surface: 165.318	Negative charged surface: 346.049	Volume: 290.25
Hydrophobic surface: 427.209	Hydrophilic surface: 89.164

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:

MMs02815513
PUBCHEM-ZINC01588845