MMsINC Database Search


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

MMsINC code: MMs03071648

Type: Neutral
Formula: C₁₇H₁₀ClF₂NO₃

SMILES:

Clc1cc(F)c2nc(cc(c2c1)C(O)=O)-c1cc(F)ccc1OC

InChI:

InChI=1/C17H10ClF2NO3/c1-24-15-3-2-9(19)6-12(15)14-7-11(17(22)23)10-4-8(18)5-13(20)16(10)21-14/h2-7H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9296 kcal/mol

Physical Properties
Molecular Weight: 349.72 g/mol	logS: -5.71263	SlogP: 4.5402	Reactive groups: 0

Topological Properties
Globularity: 0.00457639	Sterimol/B1: 2.37201	Sterimol/B2: 2.37735	Sterimol/B3: 2.436
Sterimol/B4: 8.59691	Sterimol/L: 15.0164

Surface and Volume Properties
Accessible surface: 527.108	Positive charged surface: 257.25	Negative charged surface: 257.349	Volume: 285.25
Hydrophobic surface: 420.185	Hydrophilic surface: 106.923

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03071649
PUBCHEM-ZINC03757091