MMsINC Database Search


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MMsINC code: MMs02363370

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃

SMILES:

Clc1cc(OC)ccc1NC(=O)N(CCO)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8022 kcal/mol

Physical Properties
Molecular Weight: 320.776 g/mol	logS: -3.72819	SlogP: 3.3794	Reactive groups: 0

Topological Properties
Globularity: 0.0832464	Sterimol/B1: 3.53682	Sterimol/B2: 3.71557	Sterimol/B3: 4.00309
Sterimol/B4: 5.68301	Sterimol/L: 16.5637

Surface and Volume Properties
Accessible surface: 554.327	Positive charged surface: 348.432	Negative charged surface: 205.895	Volume: 293.25
Hydrophobic surface: 483.419	Hydrophilic surface: 70.908

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.