MMsINC Database Search


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

MMsINC code: MMs01461839

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(NC(=O)\C=C\c2cccc(OC)c2OC)ccc1OC

InChI:

InChI=1/C18H18ClNO4/c1-22-15-9-8-13(11-14(15)19)20-17(21)10-7-12-5-4-6-16(23-2)18(12)24-3/h4-11H,1-3H3,(H,20,21)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.198 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -4.74612	SlogP: 4.0177	Reactive groups: 0

Topological Properties
Globularity: 0.010836	Sterimol/B1: 2.55854	Sterimol/B2: 2.95945	Sterimol/B3: 4.71305
Sterimol/B4: 5.24615	Sterimol/L: 19.8259

Surface and Volume Properties
Accessible surface: 616.5	Positive charged surface: 401.528	Negative charged surface: 214.972	Volume: 324.125
Hydrophobic surface: 551.787	Hydrophilic surface: 64.713

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.