MMsINC Database Search


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MMsINC code: MMs03086212

Type: Neutral
Formula: C₁₅H₁₁ClF₃NO

SMILES:

Clc1cc2c(NC(=O)CC2(C#CC2CC2)C(F)(F)F)cc1

InChI:

InChI=1/C15H11ClF3NO/c16-10-3-4-12-11(7-10)14(15(17,18)19,8-13(21)20-12)6-5-9-1-2-9/h3-4,7,9H,1-2,8H2,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7297 kcal/mol

Physical Properties
Molecular Weight: 313.706 g/mol	logS: -5.39661	SlogP: 4.31561	Reactive groups: 0

Topological Properties
Globularity: 0.128247	Sterimol/B1: 3.0857	Sterimol/B2: 4.05735	Sterimol/B3: 4.48955
Sterimol/B4: 7.47379	Sterimol/L: 13.0543

Surface and Volume Properties
Accessible surface: 500.835	Positive charged surface: 218.454	Negative charged surface: 282.381	Volume: 257.875
Hydrophobic surface: 310.487	Hydrophilic surface: 190.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.