MMsINC Database Search


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

MMsINC code: MMs03539601

Type: Neutral
Formula: C₁₈H₁₁Cl₂NO₂

SMILES:

Clc1ccc(cc1)-c1nc(cc(c1)C(O)=O)-c1ccc(Cl)cc1

InChI:

InChI=1/C18H11Cl2NO2/c19-14-5-1-11(2-6-14)16-9-13(18(22)23)10-17(21-16)12-3-7-15(20)8-4-12/h1-10H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6186 kcal/mol

Physical Properties
Molecular Weight: 344.197 g/mol	logS: -6.35508	SlogP: 5.4206	Reactive groups: 0

Topological Properties
Globularity: 4.45675e-07	Sterimol/B1: 2.09919	Sterimol/B2: 2.10069	Sterimol/B3: 3.4834
Sterimol/B4: 8.5736	Sterimol/L: 16.6273

Surface and Volume Properties
Accessible surface: 561.305	Positive charged surface: 203.45	Negative charged surface: 346.784	Volume: 303.125
Hydrophobic surface: 446.288	Hydrophilic surface: 115.017

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03539602
PUBCHEM-ZINC06093366