MMsINC Database Search


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MMsINC code: MMs00781643

Type: Neutral
Formula: C₂₀H₁₉ClFNO₂

SMILES:

Clc1cc(cc(OC)c1OC(CC)C)\C=C(\C#N)/c1ccc(F)cc1

InChI:

InChI=1/C20H19ClFNO2/c1-4-13(2)25-20-18(21)10-14(11-19(20)24-3)9-16(12-23)15-5-7-17(22)8-6-15/h5-11,13H,4H2,1-3H3/b16-9-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.899 kcal/mol

Physical Properties
Molecular Weight: 359.828 g/mol	logS: -6.00534	SlogP: 5.72918	Reactive groups: 0

Topological Properties
Globularity: 0.115097	Sterimol/B1: 2.35368	Sterimol/B2: 3.51379	Sterimol/B3: 4.80518
Sterimol/B4: 8.66221	Sterimol/L: 14.3863

Surface and Volume Properties
Accessible surface: 581.877	Positive charged surface: 349.906	Negative charged surface: 231.971	Volume: 339.625
Hydrophobic surface: 465.978	Hydrophilic surface: 115.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.