MMsINC Database Search


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

MMsINC code: MMs01508802

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₅

SMILES:

Clc1cc(Cl)ccc1CC(=O)Nc1cc(OC)c(OC)cc1C(OC)=O

InChI:

InChI=1/C18H17Cl2NO5/c1-24-15-8-12(18(23)26-3)14(9-16(15)25-2)21-17(22)6-10-4-5-11(19)7-13(10)20/h4-5,7-9H,6H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.991 kcal/mol

Physical Properties
Molecular Weight: 398.242 g/mol	logS: -5.36741	SlogP: 3.97837	Reactive groups: 0

Topological Properties
Globularity: 0.059018	Sterimol/B1: 2.97753	Sterimol/B2: 4.76848	Sterimol/B3: 5.05289
Sterimol/B4: 7.79866	Sterimol/L: 17.2591

Surface and Volume Properties
Accessible surface: 634.72	Positive charged surface: 407.118	Negative charged surface: 227.601	Volume: 343
Hydrophobic surface: 563.25	Hydrophilic surface: 71.47

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.