MMsINC Database Search


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MMsINC code: MMs03071113

Type: Ionized
Formula: C₁₆H₇ClF₂NO₂-

SMILES:

Clc1ccccc1-c1nc2c(cc(F)cc2F)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H8ClF2NO2/c17-12-4-2-1-3-9(12)14-7-11(16(21)22)10-5-8(18)6-13(19)15(10)20-14/h1-7H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7197 kcal/mol

Physical Properties
Molecular Weight: 318.686 g/mol	logS: -5.9227	SlogP: 3.1969	Reactive groups: 0

Topological Properties
Globularity: 0.0774052	Sterimol/B1: 2.33783	Sterimol/B2: 5.00608	Sterimol/B3: 5.3669
Sterimol/B4: 5.63256	Sterimol/L: 14.5434

Surface and Volume Properties
Accessible surface: 491.242	Positive charged surface: 178.359	Negative charged surface: 305.569	Volume: 257.25
Hydrophobic surface: 398.407	Hydrophilic surface: 92.835

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:

MMs03071112
PUBCHEM-ZINC03756414