MMsINC Database Search


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MMsINC code: MMs03071617

Type: Ionized
Formula: C₁₆H₇ClF₂NO₂-

SMILES:

Clc1cc(F)c2nc(cc(c2c1)C(=O)[O-])-c1ccc(F)cc1

InChI:

InChI=1/C16H8ClF2NO2/c17-9-5-11-12(16(21)22)7-14(20-15(11)13(19)6-9)8-1-3-10(18)4-2-8/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)=62.6941 kcal/mol

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

Topological Properties
Globularity: 0.0212164	Sterimol/B1: 2.49029	Sterimol/B2: 3.1197	Sterimol/B3: 3.48241
Sterimol/B4: 6.88598	Sterimol/L: 15.7453

Surface and Volume Properties
Accessible surface: 495.831	Positive charged surface: 169.68	Negative charged surface: 316.196	Volume: 258.125
Hydrophobic surface: 397.132	Hydrophilic surface: 98.699

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:

MMs03071616
PUBCHEM-ZINC03757063