MMsINC Database Search


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MMsINC code: MMs02710674

Type: Tautomer
Formula: C₁₆H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1\C=N/NC(=O)COc1cc(ccc1)C

InChI:

InChI=1/C16H14Cl2N2O2/c1-11-3-2-4-14(7-11)22-10-16(21)20-19-9-12-5-6-13(17)8-15(12)18/h2-9H,10H2,1H3,(H,20,21)/b19-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.351 kcal/mol

Physical Properties
Molecular Weight: 337.206 g/mol	logS: -5.55747	SlogP: 3.83092	Reactive groups: 0

Topological Properties
Globularity: 0.0197321	Sterimol/B1: 2.68668	Sterimol/B2: 3.58087	Sterimol/B3: 4.16128
Sterimol/B4: 6.07573	Sterimol/L: 17.4869

Surface and Volume Properties
Accessible surface: 581.771	Positive charged surface: 269.624	Negative charged surface: 312.147	Volume: 298
Hydrophobic surface: 493.084	Hydrophilic surface: 88.687

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02710673
PUBCHEM-ZINC00584703