MMsINC Database Search


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

MMsINC code: MMs00603640

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(C(OC)=O)c1ccccc1

InChI:

InChI=1/C16H13Cl2NO3/c1-22-16(21)14(10-5-3-2-4-6-10)19-15(20)12-8-7-11(17)9-13(12)18/h2-9,14H,1H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6709 kcal/mol

Physical Properties
Molecular Weight: 338.19 g/mol	logS: -5.17566	SlogP: 3.733	Reactive groups: 0

Topological Properties
Globularity: 0.110786	Sterimol/B1: 2.27287	Sterimol/B2: 2.51313	Sterimol/B3: 5.10471
Sterimol/B4: 8.30442	Sterimol/L: 15.1155

Surface and Volume Properties
Accessible surface: 561.73	Positive charged surface: 265.325	Negative charged surface: 296.405	Volume: 291.625
Hydrophobic surface: 512.318	Hydrophilic surface: 49.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.