MMsINC Database Search


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MMsINC code: MMs01449871

Type: Neutral
Formula: C₁₉H₁₉ClFNO₃

SMILES:

Clc1cc(F)ccc1C(OCC(=O)NC(CCc1ccccc1)C)=O

InChI:

InChI=1/C19H19ClFNO3/c1-13(7-8-14-5-3-2-4-6-14)22-18(23)12-25-19(24)16-10-9-15(21)11-17(16)20/h2-6,9-11,13H,7-8,12H2,1H3,(H,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7976 kcal/mol

Physical Properties
Molecular Weight: 363.816 g/mol	logS: -5.3268	SlogP: 3.77337	Reactive groups: 0

Topological Properties
Globularity: 0.0492255	Sterimol/B1: 2.23893	Sterimol/B2: 2.50559	Sterimol/B3: 4.81402
Sterimol/B4: 7.80855	Sterimol/L: 20.1224

Surface and Volume Properties
Accessible surface: 646.065	Positive charged surface: 345.425	Negative charged surface: 300.639	Volume: 333.625
Hydrophobic surface: 556.881	Hydrophilic surface: 89.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.