MMsINC Database Search


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MMsINC code: MMs02135856

Type: Neutral
Formula: C₁₅H₁₁ClF₃NO₂

SMILES:

Clc1cc(cnc1COc1ccc(cc1)C(=O)C)C(F)(F)F

InChI:

InChI=1/C15H11ClF3NO2/c1-9(21)10-2-4-12(5-3-10)22-8-14-13(16)6-11(7-20-14)15(17,18)19/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7892 kcal/mol

Physical Properties
Molecular Weight: 329.705 g/mol	logS: -4.20105	SlogP: 5.1133	Reactive groups: 0

Topological Properties
Globularity: 0.0437841	Sterimol/B1: 2.27424	Sterimol/B2: 3.61272	Sterimol/B3: 4.73456
Sterimol/B4: 5.01945	Sterimol/L: 17.3757

Surface and Volume Properties
Accessible surface: 537.069	Positive charged surface: 227.157	Negative charged surface: 309.912	Volume: 269.75
Hydrophobic surface: 370.074	Hydrophilic surface: 166.995

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.