MMsINC Database Search


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MMsINC code: MMs03417503

Type: Neutral
Formula: C₁₃H₁₁ClF₃NO₃

SMILES:

Clc1cc2c(NC(OC2(OCCC=C)C(F)(F)F)=O)cc1

InChI:

InChI=1/C13H11ClF3NO3/c1-2-3-6-20-12(13(15,16)17)9-7-8(14)4-5-10(9)18-11(19)21-12/h2,4-5,7H,1,3,6H2,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0432 kcal/mol

Physical Properties
Molecular Weight: 321.682 g/mol	logS: -4.49367	SlogP: 4.9413	Reactive groups: 0

Topological Properties
Globularity: 0.219392	Sterimol/B1: 3.05567	Sterimol/B2: 4.95994	Sterimol/B3: 5.05848
Sterimol/B4: 5.55075	Sterimol/L: 11.699

Surface and Volume Properties
Accessible surface: 495.099	Positive charged surface: 197.812	Negative charged surface: 297.287	Volume: 250.25
Hydrophobic surface: 273.123	Hydrophilic surface: 221.976

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.