MMsINC Database Search


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

MMsINC code: MMs02153007

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1COc1ccc(cc1OC)CC\C(=N\O)\C

InChI:

InChI=1/C18H19Cl2NO3/c1-12(21-22)3-4-13-5-8-17(18(9-13)23-2)24-11-14-6-7-15(19)10-16(14)20/h5-10,22H,3-4,11H2,1-2H3/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0444 kcal/mol

Physical Properties
Molecular Weight: 368.26 g/mol	logS: -4.793	SlogP: 5.63007	Reactive groups: 0

Topological Properties
Globularity: 0.022686	Sterimol/B1: 2.87469	Sterimol/B2: 2.93355	Sterimol/B3: 5.4377
Sterimol/B4: 5.86667	Sterimol/L: 19.5133

Surface and Volume Properties
Accessible surface: 635.091	Positive charged surface: 341.483	Negative charged surface: 293.607	Volume: 336
Hydrophobic surface: 547.022	Hydrophilic surface: 88.069

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.