MMsINC Database Search


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MMsINC code: MMs01665553

Type: Neutral
Formula: C₂₀H₁₅ClF₂O₄

SMILES:

Clc1cc(cc(OC)c1OCC#C)\C=C\C(=O)c1ccc(OC(F)F)cc1

InChI:

InChI=1/C20H15ClF2O4/c1-3-10-26-19-16(21)11-13(12-18(19)25-2)4-9-17(24)14-5-7-15(8-6-14)27-20(22)23/h1,4-9,11-12,20H,10H2,2H3/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.536 kcal/mol

Physical Properties
Molecular Weight: 392.785 g/mol	logS: -5.85146	SlogP: 5.27801	Reactive groups: 1

Topological Properties
Globularity: 0.00987131	Sterimol/B1: 1.969	Sterimol/B2: 2.6203	Sterimol/B3: 2.90525
Sterimol/B4: 8.08698	Sterimol/L: 19.7148

Surface and Volume Properties
Accessible surface: 658.085	Positive charged surface: 304.624	Negative charged surface: 353.461	Volume: 344.75
Hydrophobic surface: 498.135	Hydrophilic surface: 159.95

Pharmacophoric Properties
Hydrogen bond donors: 0	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.