MMsINC Database Search


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MMsINC code: MMs00007804

Type: Ionized
Formula: C₁₂H₈ClFNO₃-

SMILES:

Clc1cc2N(C=C(C(=O)[O-])C(=O)c2cc1F)CC

InChI:

InChI=1/C12H9ClFNO3/c1-2-15-5-7(12(17)18)11(16)6-3-9(14)8(13)4-10(6)15/h3-5H,2H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6652 kcal/mol

Physical Properties
Molecular Weight: 268.651 g/mol	logS: -3.66097	SlogP: 1.1355	Reactive groups: 1

Topological Properties
Globularity: 0.0764504	Sterimol/B1: 2.15485	Sterimol/B2: 2.55863	Sterimol/B3: 3.49789
Sterimol/B4: 7.95717	Sterimol/L: 12.4452

Surface and Volume Properties
Accessible surface: 428.534	Positive charged surface: 176.563	Negative charged surface: 251.97	Volume: 218.625
Hydrophobic surface: 269.367	Hydrophilic surface: 159.167

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:

MMs00007803
ACROSORGANICS-ZINC00406649