MMsINC Database Search


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MMsINC code: MMs03071607

Type: Ionized
Formula: C₁₆H₈ClFNO₂-

SMILES:

Clc1cc(F)c2nc(cc(c2c1)C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C16H9ClFNO2/c17-10-6-11-12(16(20)21)8-14(9-4-2-1-3-5-9)19-15(11)13(18)7-10/h1-8H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1601 kcal/mol

Physical Properties
Molecular Weight: 300.696 g/mol	logS: -5.62772	SlogP: 3.0578	Reactive groups: 0

Topological Properties
Globularity: 0.0190597	Sterimol/B1: 2.57655	Sterimol/B2: 2.90317	Sterimol/B3: 4.24934
Sterimol/B4: 6.13681	Sterimol/L: 15.4997

Surface and Volume Properties
Accessible surface: 489.136	Positive charged surface: 180.536	Negative charged surface: 299.094	Volume: 256.375
Hydrophobic surface: 389.474	Hydrophilic surface: 99.662

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03071606
PUBCHEM-ZINC03757053