MMsINC Database Search


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MMsINC code: MMs00689901

Type: Neutral
Formula: C₁₇H₁₄Cl₂F₃NO₂

SMILES:

Clc1c(cc(OCC(=O)Nc2cc(ccc2Cl)C(F)(F)F)cc1C)C

InChI:

InChI=1/C17H14Cl2F3NO2/c1-9-5-12(6-10(2)16(9)19)25-8-15(24)23-14-7-11(17(20,21)22)3-4-13(14)18/h3-7H,8H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.77 kcal/mol

Physical Properties
Molecular Weight: 392.204 g/mol	logS: -6.27776	SlogP: 5.95804	Reactive groups: 0

Topological Properties
Globularity: 0.0181526	Sterimol/B1: 2.19451	Sterimol/B2: 2.57658	Sterimol/B3: 3.4228
Sterimol/B4: 7.90959	Sterimol/L: 17.6165

Surface and Volume Properties
Accessible surface: 604.037	Positive charged surface: 248.284	Negative charged surface: 355.753	Volume: 316.125
Hydrophobic surface: 455.538	Hydrophilic surface: 148.499

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.