MMsINC Database Search


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MMsINC code: MMs01630538

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₃

SMILES:

Clc1cc(cnc1Cl)C(=O)NCCc1cc2OCCOc2cc1

InChI:

InChI=1/C16H14Cl2N2O3/c17-12-8-11(9-20-15(12)18)16(21)19-4-3-10-1-2-13-14(7-10)23-6-5-22-13/h1-2,7-9H,3-6H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8092 kcal/mol

Physical Properties
Molecular Weight: 353.205 g/mol	logS: -4.13168	SlogP: 3.13207	Reactive groups: 0

Topological Properties
Globularity: 0.0432007	Sterimol/B1: 2.25436	Sterimol/B2: 2.5931	Sterimol/B3: 3.86701
Sterimol/B4: 5.36108	Sterimol/L: 19.604

Surface and Volume Properties
Accessible surface: 577.963	Positive charged surface: 322.849	Negative charged surface: 255.114	Volume: 300.125
Hydrophobic surface: 491.977	Hydrophilic surface: 85.986

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.