MMsINC Database Search


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MMsINC code: MMs03071659

Type: Ionized
Formula: C₁₆H₆Cl₃FNO₂-

SMILES:

Clc1cc(Cl)ccc1-c1nc2c(cc(Cl)cc2F)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H7Cl3FNO2/c17-7-1-2-9(12(19)4-7)14-6-11(16(22)23)10-3-8(18)5-13(20)15(10)21-14/h1-6H,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2465 kcal/mol

Physical Properties
Molecular Weight: 369.586 g/mol	logS: -7.0963	SlogP: 4.3646	Reactive groups: 0

Topological Properties
Globularity: 0.077885	Sterimol/B1: 2.35415	Sterimol/B2: 4.97314	Sterimol/B3: 5.3841
Sterimol/B4: 5.69113	Sterimol/L: 16.6625

Surface and Volume Properties
Accessible surface: 532.043	Positive charged surface: 143.658	Negative charged surface: 381.638	Volume: 286.25
Hydrophobic surface: 439.939	Hydrophilic surface: 92.104

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:

MMs03071658
PUBCHEM-ZINC03757101