MMsINC Database Search


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MMsINC code: MMs02159530

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCOc1ccccc1

InChI:

InChI=1/C19H17ClN2O3/c1-13-17(18(22-25-13)15-9-5-6-10-16(15)20)19(23)21-11-12-24-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7714 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -5.46494	SlogP: 4.11222	Reactive groups: 0

Topological Properties
Globularity: 0.136019	Sterimol/B1: 2.39896	Sterimol/B2: 4.19777	Sterimol/B3: 5.18273
Sterimol/B4: 9.77571	Sterimol/L: 15.0339

Surface and Volume Properties
Accessible surface: 624.492	Positive charged surface: 320.599	Negative charged surface: 303.893	Volume: 328.75
Hydrophobic surface: 570.731	Hydrophilic surface: 53.761

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.