MMsINC Database Search


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MMsINC code: MMs00689863

Type: Neutral
Formula: C₁₇H₁₅ClF₃NO₂

SMILES:

Clc1c(cc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1C)C

InChI:

InChI=1/C17H15ClF3NO2/c1-10-7-12(8-11(2)16(10)18)24-9-15(23)22-14-6-4-3-5-13(14)17(19,20)21/h3-8H,9H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4314 kcal/mol

Physical Properties
Molecular Weight: 357.759 g/mol	logS: -5.54347	SlogP: 5.30464	Reactive groups: 0

Topological Properties
Globularity: 0.018637	Sterimol/B1: 2.41989	Sterimol/B2: 2.82248	Sterimol/B3: 3.07526
Sterimol/B4: 6.76049	Sterimol/L: 17.4212

Surface and Volume Properties
Accessible surface: 573.087	Positive charged surface: 264.102	Negative charged surface: 308.985	Volume: 301.125
Hydrophobic surface: 439.497	Hydrophilic surface: 133.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.