MMsINC Database Search


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MMsINC code: MMs01701803

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1cc(ccc1NC(=O)COc1ccccc1C(=O)N)C

InChI:

InChI=1/C16H15ClN2O3/c1-10-6-7-13(12(17)8-10)19-15(20)9-22-14-5-3-2-4-11(14)16(18)21/h2-8H,9H2,1H3,(H2,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7847 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -4.89202	SlogP: 2.76482	Reactive groups: 0

Topological Properties
Globularity: 0.0107405	Sterimol/B1: 2.5122	Sterimol/B2: 3.08443	Sterimol/B3: 4.25202
Sterimol/B4: 6.10399	Sterimol/L: 17.2282

Surface and Volume Properties
Accessible surface: 558.548	Positive charged surface: 306.64	Negative charged surface: 251.908	Volume: 287.125
Hydrophobic surface: 423.176	Hydrophilic surface: 135.372

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.