MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02760529

Type: Neutral
Formula: C₂₀H₁₄Cl₂N₂O₃

SMILES:

Clc1cc(Cl)cc(\C=N\c2cc(NC(=O)c3ccccc3O)ccc2)c1O

InChI:

InChI=1/C20H14Cl2N2O3/c21-13-8-12(19(26)17(22)9-13)11-23-14-4-3-5-15(10-14)24-20(27)16-6-1-2-7-18(16)25/h1-11,25-26H,(H,24,27)/b23-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.263 kcal/mol

Physical Properties
Molecular Weight: 401.249 g/mol	logS: -6.02429	SlogP: 5.4075	Reactive groups: 0

Topological Properties
Globularity: 0.0406949	Sterimol/B1: 3.73039	Sterimol/B2: 4.46995	Sterimol/B3: 4.91044
Sterimol/B4: 6.55399	Sterimol/L: 19.167

Surface and Volume Properties
Accessible surface: 642.432	Positive charged surface: 306.979	Negative charged surface: 335.453	Volume: 347.625
Hydrophobic surface: 523.171	Hydrophilic surface: 119.261

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.