MMsINC Database Search


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MMsINC code: MMs02667548

Type: Neutral
Formula: C₁₉H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)NCC1(CCOCC1)c1ccccc1

InChI:

InChI=1/C19H20ClNO2/c20-17-8-6-15(7-9-17)18(22)21-14-19(10-12-23-13-11-19)16-4-2-1-3-5-16/h1-9H,10-14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7133 kcal/mol

Physical Properties
Molecular Weight: 329.827 g/mol	logS: -4.53881	SlogP: 3.8182	Reactive groups: 0

Topological Properties
Globularity: 0.179805	Sterimol/B1: 2.55804	Sterimol/B2: 3.54363	Sterimol/B3: 4.47817
Sterimol/B4: 8.29393	Sterimol/L: 14.9498

Surface and Volume Properties
Accessible surface: 560.354	Positive charged surface: 313.298	Negative charged surface: 247.056	Volume: 315.75
Hydrophobic surface: 513.137	Hydrophilic surface: 47.217

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