MMsINC Database Search


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MMsINC code: MMs03759248

Type: Neutral
Formula: C₁₃H₉ClF₃NO₃

SMILES:

Clc1cc2c(NC(OC2(C#CCOC)C(F)(F)F)=O)cc1

InChI:

InChI=1/C13H9ClF3NO3/c1-20-6-2-5-12(13(15,16)17)9-7-8(14)3-4-10(9)18-11(19)21-12/h3-4,7H,6H2,1H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.143 kcal/mol

Physical Properties
Molecular Weight: 319.666 g/mol	logS: -4.67435	SlogP: 4.04091	Reactive groups: 0

Topological Properties
Globularity: 0.0882992	Sterimol/B1: 2.52385	Sterimol/B2: 4.45059	Sterimol/B3: 5.29755
Sterimol/B4: 6.12676	Sterimol/L: 13.9472

Surface and Volume Properties
Accessible surface: 499.101	Positive charged surface: 227.272	Negative charged surface: 271.83	Volume: 247.75
Hydrophobic surface: 294.139	Hydrophilic surface: 204.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.