MMsINC Database Search


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

MMsINC code: MMs01401839

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₄

SMILES:

Clc1cccc(Cl)c1C(OCC(=O)Nc1ccccc1C(=O)C)=O

InChI:

InChI=1/C17H13Cl2NO4/c1-10(21)11-5-2-3-8-14(11)20-15(22)9-24-17(23)16-12(18)6-4-7-13(16)19/h2-8H,9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.225 kcal/mol

Physical Properties
Molecular Weight: 366.2 g/mol	logS: -5.54389	SlogP: 3.9915	Reactive groups: 0

Topological Properties
Globularity: 0.0477494	Sterimol/B1: 2.56001	Sterimol/B2: 3.59567	Sterimol/B3: 4.66211
Sterimol/B4: 7.34738	Sterimol/L: 17.1063

Surface and Volume Properties
Accessible surface: 593.552	Positive charged surface: 269.574	Negative charged surface: 323.978	Volume: 310.875
Hydrophobic surface: 495.725	Hydrophilic surface: 97.827

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.