MMsINC Database Search


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MMsINC code: MMs00748295

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃

SMILES:

Clc1cc(NC(=O)NCCOc2ccccc2OC)ccc1

InChI:

InChI=1/C16H17ClN2O3/c1-21-14-7-2-3-8-15(14)22-10-9-18-16(20)19-13-6-4-5-12(17)11-13/h2-8,11H,9-10H2,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6341 kcal/mol

Physical Properties
Molecular Weight: 320.776 g/mol	logS: -4.05758	SlogP: 3.5491	Reactive groups: 0

Topological Properties
Globularity: 0.058773	Sterimol/B1: 2.29564	Sterimol/B2: 3.08626	Sterimol/B3: 5.18061
Sterimol/B4: 7.31198	Sterimol/L: 17.992

Surface and Volume Properties
Accessible surface: 597.218	Positive charged surface: 364.375	Negative charged surface: 232.843	Volume: 297
Hydrophobic surface: 522.879	Hydrophilic surface: 74.339

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.