MMsINC Database Search


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MMsINC code: MMs00114634

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccccc1OC

InChI:

InChI=1/C18H15ClN2O3/c1-11-16(17(21-24-11)12-7-3-4-8-13(12)19)18(22)20-14-9-5-6-10-15(14)23-2/h3-10H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.693 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -5.49446	SlogP: 4.56432	Reactive groups: 0

Topological Properties
Globularity: 0.219367	Sterimol/B1: 2.27466	Sterimol/B2: 3.47915	Sterimol/B3: 5.06218
Sterimol/B4: 10.0799	Sterimol/L: 12.9336

Surface and Volume Properties
Accessible surface: 576.8	Positive charged surface: 308.088	Negative charged surface: 268.712	Volume: 313.375
Hydrophobic surface: 528.028	Hydrophilic surface: 48.772

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.