MMsINC Database Search


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

MMsINC code: MMs01525914

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1C(OCC(=O)Nc1ccccc1OC)=O

InChI:

InChI=1/C16H13Cl2NO4/c1-22-14-5-3-2-4-13(14)19-15(20)9-23-16(21)11-7-6-10(17)8-12(11)18/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2794 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -5.282	SlogP: 3.7975	Reactive groups: 0

Topological Properties
Globularity: 0.0142412	Sterimol/B1: 2.38828	Sterimol/B2: 2.91304	Sterimol/B3: 3.53021
Sterimol/B4: 6.96114	Sterimol/L: 18.14

Surface and Volume Properties
Accessible surface: 584.78	Positive charged surface: 307.638	Negative charged surface: 277.142	Volume: 299.375
Hydrophobic surface: 507.412	Hydrophilic surface: 77.368

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.