MMsINC Database Search


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MMsINC code: MMs01315016

Type: Tautomer
Formula: C₁₄H₉ClFNO₃

SMILES:

Clc1cc(NC(=O)c2ccc(F)cc2)c(cc1)C(O)=O

InChI:

InChI=1/C14H9ClFNO3/c15-9-3-6-11(14(19)20)12(7-9)17-13(18)8-1-4-10(16)5-2-8/h1-7H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8549 kcal/mol

Physical Properties
Molecular Weight: 293.681 g/mol	logS: -4.35354	SlogP: 3.4296	Reactive groups: 0

Topological Properties
Globularity: 0.0186605	Sterimol/B1: 2.097	Sterimol/B2: 3.01417	Sterimol/B3: 4.27903
Sterimol/B4: 6.61562	Sterimol/L: 14.4047

Surface and Volume Properties
Accessible surface: 470.73	Positive charged surface: 208.487	Negative charged surface: 262.243	Volume: 242.75
Hydrophobic surface: 359.287	Hydrophilic surface: 111.443

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs01315015
ENAMINE-ZINC03223887