MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02893661

Type: Neutral
Formula: C₁₆H₈Cl₃NO₂

SMILES:

Clc1cc(Cl)ccc1-c1nc2c(cccc2Cl)c(c1)C(O)=O

InChI:

InChI=1/C16H8Cl3NO2/c17-8-4-5-10(13(19)6-8)14-7-11(16(21)22)9-2-1-3-12(18)15(9)20-14/h1-7H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3866 kcal/mol

Physical Properties
Molecular Weight: 352.604 g/mol	logS: -6.54087	SlogP: 5.5602	Reactive groups: 0

Topological Properties
Globularity: 0.0420228	Sterimol/B1: 2.75714	Sterimol/B2: 3.95282	Sterimol/B3: 4.8022
Sterimol/B4: 6.95456	Sterimol/L: 15.4068

Surface and Volume Properties
Accessible surface: 524.635	Positive charged surface: 192.799	Negative charged surface: 322.242	Volume: 281.875
Hydrophobic surface: 425.429	Hydrophilic surface: 99.206

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02893662
PUBCHEM-ZINC02526081