MMsINC Database Search


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MMsINC code: MMs03277878

Type: Neutral
Formula: C₁₇H₁₆ClF₃N₂O₃

SMILES:

Clc1cc(cnc1NC(=O)c1cc(OCC)c(OCC)cc1)C(F)(F)F

InChI:

InChI=1/C17H16ClF3N2O3/c1-3-25-13-6-5-10(7-14(13)26-4-2)16(24)23-15-12(18)8-11(9-22-15)17(19,20)21/h5-9H,3-4H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2469 kcal/mol

Physical Properties
Molecular Weight: 388.773 g/mol	logS: -4.95401	SlogP: 5.115	Reactive groups: 0

Topological Properties
Globularity: 0.010296	Sterimol/B1: 2.37683	Sterimol/B2: 2.81525	Sterimol/B3: 2.85619
Sterimol/B4: 8.93259	Sterimol/L: 17.9736

Surface and Volume Properties
Accessible surface: 633.973	Positive charged surface: 333.78	Negative charged surface: 300.193	Volume: 323.875
Hydrophobic surface: 422.499	Hydrophilic surface: 211.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.