MMsINC Database Search


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MMsINC code: MMs01618422

Type: Neutral
Formula: C₂₀H₂₃ClFNO₃

SMILES:

Clc1cccc(F)c1CC(=O)NC(C)c1cc(OCC)c(OCC)cc1

InChI:

InChI=1/C20H23ClFNO3/c1-4-25-18-10-9-14(11-19(18)26-5-2)13(3)23-20(24)12-15-16(21)7-6-8-17(15)22/h6-11,13H,4-5,12H2,1-3H3,(H,23,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3961 kcal/mol

Physical Properties
Molecular Weight: 379.859 g/mol	logS: -5.47204	SlogP: 4.79187	Reactive groups: 0

Topological Properties
Globularity: 0.0786246	Sterimol/B1: 2.54219	Sterimol/B2: 3.26721	Sterimol/B3: 5.5078
Sterimol/B4: 8.98369	Sterimol/L: 18.6685

Surface and Volume Properties
Accessible surface: 673.147	Positive charged surface: 406.351	Negative charged surface: 266.796	Volume: 356.625
Hydrophobic surface: 569.387	Hydrophilic surface: 103.76

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.