MMsINC Database Search


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MMsINC code: MMs02219345

Type: Neutral
Formula: C₁₃H₉ClFNO₂

SMILES:

Clc1cc(Nc2ccc(F)cc2)c(cc1)C(O)=O

InChI:

InChI=1/C13H9ClFNO2/c14-8-1-6-11(13(17)18)12(7-8)16-10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4342 kcal/mol

Physical Properties
Molecular Weight: 265.671 g/mol	logS: -4.00387	SlogP: 3.9209	Reactive groups: 0

Topological Properties
Globularity: 0.182518	Sterimol/B1: 2.51621	Sterimol/B2: 4.38471	Sterimol/B3: 5.15866
Sterimol/B4: 5.87701	Sterimol/L: 12.2719

Surface and Volume Properties
Accessible surface: 447.62	Positive charged surface: 206.393	Negative charged surface: 241.227	Volume: 224.375
Hydrophobic surface: 353.592	Hydrophilic surface: 94.028

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs02219346
NCID-ZINC01555716