MMsINC Database Search


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MMsINC code: MMs03071343

Type: Ionized
Formula: C₁₆H₈ClFNO₂-

SMILES:

Clc1c2nc(cc(c2ccc1)C(=O)[O-])-c1ccc(F)cc1

InChI:

InChI=1/C16H9ClFNO2/c17-13-3-1-2-11-12(16(20)21)8-14(19-15(11)13)9-4-6-10(18)7-5-9/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)=68.5492 kcal/mol

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

Topological Properties
Globularity: 0.0207965	Sterimol/B1: 2.44057	Sterimol/B2: 3.15227	Sterimol/B3: 4.8211
Sterimol/B4: 6.46394	Sterimol/L: 14.5636

Surface and Volume Properties
Accessible surface: 486.537	Positive charged surface: 181.524	Negative charged surface: 294.791	Volume: 255.25
Hydrophobic surface: 387.698	Hydrophilic surface: 98.839

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:

MMs03071342
PUBCHEM-ZINC03756687