MMsINC Database Search


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

MMsINC code: MMs03619711

Type: Neutral
Formula: C₁₇H₈Cl₂F₃NO₂

SMILES:

Clc1cc(ccc1Cl)-c1nc2c(cc(cc2)C(F)(F)F)c(c1)C(O)=O

InChI:

InChI=1/C17H8Cl2F3NO2/c18-12-3-1-8(5-13(12)19)15-7-11(16(24)25)10-6-9(17(20,21)22)2-4-14(10)23-15/h1-7H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5101 kcal/mol

Physical Properties
Molecular Weight: 386.156 g/mol	logS: -6.86313	SlogP: 6.2371	Reactive groups: 0

Topological Properties
Globularity: 0.00612312	Sterimol/B1: 2.15944	Sterimol/B2: 2.81798	Sterimol/B3: 3.03182
Sterimol/B4: 7.65561	Sterimol/L: 16.4155

Surface and Volume Properties
Accessible surface: 549.203	Positive charged surface: 169.108	Negative charged surface: 369.023	Volume: 293.875
Hydrophobic surface: 338.382	Hydrophilic surface: 210.821

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

MMs03619712
PUBCHEM-ZINC06224693