MMsINC Database Search


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MMsINC code: MMs00632145

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1ccccc1C(=O)Nc1cc(OC)c(NC(=O)C(C)C)cc1

InChI:

InChI=1/C18H19ClN2O3/c1-11(2)17(22)21-15-9-8-12(10-16(15)24-3)20-18(23)13-6-4-5-7-14(13)19/h4-11H,1-3H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.876 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.75253	SlogP: 4.1954	Reactive groups: 0

Topological Properties
Globularity: 0.0318347	Sterimol/B1: 2.24721	Sterimol/B2: 4.46831	Sterimol/B3: 4.80838
Sterimol/B4: 6.88001	Sterimol/L: 18.5192

Surface and Volume Properties
Accessible surface: 610.782	Positive charged surface: 375.109	Negative charged surface: 235.673	Volume: 320.875
Hydrophobic surface: 507.579	Hydrophilic surface: 103.203

Pharmacophoric Properties
Hydrogen bond donors: 2	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.