MMsINC Database Search


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

MMsINC code: MMs03071701

Type: Ionized
Formula: C₁₇H₁₀ClFNO₃-

SMILES:

Clc1cc2c(nc(cc2C(=O)[O-])-c2cc(F)ccc2OC)cc1

InChI:

InChI=1/C17H11ClFNO3/c1-23-16-5-3-10(19)7-13(16)15-8-12(17(21)22)11-6-9(18)2-4-14(11)20-15/h2-8H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.415 kcal/mol

Physical Properties
Molecular Weight: 330.722 g/mol	logS: -5.6781	SlogP: 3.0664	Reactive groups: 0

Topological Properties
Globularity: 0.114688	Sterimol/B1: 2.01436	Sterimol/B2: 3.14244	Sterimol/B3: 6.00583
Sterimol/B4: 6.46871	Sterimol/L: 15.4205

Surface and Volume Properties
Accessible surface: 525.948	Positive charged surface: 233.959	Negative charged surface: 283.864	Volume: 279.75
Hydrophobic surface: 424.729	Hydrophilic surface: 101.219

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03071700
PUBCHEM-ZINC03757141