MMsINC Database Search


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MMsINC code: MMs01625058

Type: Neutral
Formula: C₁₉H₂₂ClNO₃

SMILES:

Clc1cc(C)c(NC(=O)CCCOc2ccccc2OCC)cc1

InChI:

InChI=1/C19H22ClNO3/c1-3-23-17-7-4-5-8-18(17)24-12-6-9-19(22)21-16-11-10-15(20)13-14(16)2/h4-5,7-8,10-11,13H,3,6,9,12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3676 kcal/mol

Physical Properties
Molecular Weight: 347.842 g/mol	logS: -4.78773	SlogP: 4.84482	Reactive groups: 0

Topological Properties
Globularity: 0.0150408	Sterimol/B1: 2.00165	Sterimol/B2: 2.56456	Sterimol/B3: 3.19427
Sterimol/B4: 8.83272	Sterimol/L: 19.0052

Surface and Volume Properties
Accessible surface: 650.731	Positive charged surface: 392.517	Negative charged surface: 258.214	Volume: 335.75
Hydrophobic surface: 584.857	Hydrophilic surface: 65.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.