MMsINC Database Search


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MMsINC code: MMs02615469

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃

SMILES:

Clc1nc(ccc1)COc1ccc(cc1)C(=O)NCCOC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9164 kcal/mol

Physical Properties
Molecular Weight: 320.776 g/mol	logS: -3.43226	SlogP: 2.9566	Reactive groups: 0

Topological Properties
Globularity: 0.0110119	Sterimol/B1: 2.37657	Sterimol/B2: 3.0704	Sterimol/B3: 3.41591
Sterimol/B4: 7.49534	Sterimol/L: 18.7761

Surface and Volume Properties
Accessible surface: 597.633	Positive charged surface: 363.71	Negative charged surface: 233.923	Volume: 296.625
Hydrophobic surface: 520.736	Hydrophilic surface: 76.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.