MMsINC Database Search


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MMsINC code: MMs03572438

Type: Neutral
Formula: C₁₁H₅ClF₃NO₃

SMILES:

Clc1c2NC=C(C(O)=O)C(=O)c2c(cc1)C(F)(F)F

InChI:

InChI=1/C11H5ClF3NO3/c12-6-2-1-5(11(13,14)15)7-8(6)16-3-4(9(7)17)10(18)19/h1-3H,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3826 kcal/mol

Physical Properties
Molecular Weight: 291.612 g/mol	logS: -3.70393	SlogP: 3.247	Reactive groups: 1

Topological Properties
Globularity: 0.0174917	Sterimol/B1: 2.63826	Sterimol/B2: 2.63888	Sterimol/B3: 4.15531
Sterimol/B4: 5.99285	Sterimol/L: 11.566

Surface and Volume Properties
Accessible surface: 409.745	Positive charged surface: 149.841	Negative charged surface: 259.904	Volume: 203.375
Hydrophobic surface: 193.305	Hydrophilic surface: 216.44

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

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Ions/Tautomers related molecules

MMs03572439
PUBCHEM-ZINC06161173