MMsINC Database Search


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

MMsINC code: MMs01438317

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O₅

SMILES:

Clc1cc(Cl)cnc1NC(=O)COC(=O)\C=C\c1cc(OC)c(O)cc1

InChI:

InChI=1/C17H14Cl2N2O5/c1-25-14-6-10(2-4-13(14)22)3-5-16(24)26-9-15(23)21-17-12(19)7-11(18)8-20-17/h2-8,22H,9H2,1H3,(H,20,21,23)/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5067 kcal/mol

Physical Properties
Molecular Weight: 397.214 g/mol	logS: -4.47899	SlogP: 3.2977	Reactive groups: 0

Topological Properties
Globularity: 0.00304295	Sterimol/B1: 2.3639	Sterimol/B2: 2.42792	Sterimol/B3: 2.99199
Sterimol/B4: 6.55011	Sterimol/L: 21.5106

Surface and Volume Properties
Accessible surface: 657.462	Positive charged surface: 352.093	Negative charged surface: 305.369	Volume: 332.25
Hydrophobic surface: 498.048	Hydrophilic surface: 159.414

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.