MMsINC Database Search


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MMsINC code: MMs03071603

Type: Ionized
Formula: C₁₃H₈ClFNO₂-

SMILES:

Clc1cc(F)c2nc(cc(c2c1)C(=O)[O-])C1CC1

InChI:

InChI=1/C13H9ClFNO2/c14-7-3-8-9(13(17)18)5-11(6-1-2-6)16-12(8)10(15)4-7/h3-6H,1-2H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8379 kcal/mol

Physical Properties
Molecular Weight: 264.663 g/mol	logS: -3.84743	SlogP: 2.2682	Reactive groups: 0

Topological Properties
Globularity: 0.0388515	Sterimol/B1: 2.78538	Sterimol/B2: 3.21422	Sterimol/B3: 5.06226
Sterimol/B4: 5.21285	Sterimol/L: 13.5915

Surface and Volume Properties
Accessible surface: 444.422	Positive charged surface: 185.204	Negative charged surface: 254.747	Volume: 221.75
Hydrophobic surface: 308.039	Hydrophilic surface: 136.383

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:

MMs03071602
PUBCHEM-ZINC03757048