MMsINC Database Search


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

MMsINC code: MMs01739362

Type: Neutral
Formula: C₈H₈Cl₃NO

SMILES:

ClC(Cl)(Cl)C(O)Cc1cccnc1

InChI:

InChI=1/C8H8Cl3NO/c9-8(10,11)7(13)4-6-2-1-3-12-5-6/h1-3,5,7,13H,4H2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5741 kcal/mol

Physical Properties
Molecular Weight: 240.517 g/mol	logS: -2.36699	SlogP: 2.77507	Reactive groups: 0

Topological Properties
Globularity: 0.101844	Sterimol/B1: 2.49204	Sterimol/B2: 3.1086	Sterimol/B3: 3.67828
Sterimol/B4: 4.70579	Sterimol/L: 11.989

Surface and Volume Properties
Accessible surface: 391.234	Positive charged surface: 159.074	Negative charged surface: 232.16	Volume: 191.375
Hydrophobic surface: 184.209	Hydrophilic surface: 207.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01739363
IBS-ZINC00494684