MMsINC Database Search


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

MMsINC code: MMs00445472

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO₂

SMILES:

Clc1cccc(Cl)c1Nc1ccccc1CC(O)=O

InChI:

InChI=1/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.431 kcal/mol

Physical Properties
Molecular Weight: 296.153 g/mol	logS: -4.50465	SlogP: 4.36407	Reactive groups: 0

Topological Properties
Globularity: 0.209314	Sterimol/B1: 2.95317	Sterimol/B2: 3.44932	Sterimol/B3: 4.68932
Sterimol/B4: 6.83215	Sterimol/L: 12.0518

Surface and Volume Properties
Accessible surface: 454.789	Positive charged surface: 224.985	Negative charged surface: 229.805	Volume: 252.75
Hydrophobic surface: 362.698	Hydrophilic surface: 92.091

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs00445473
AURORAFEINCHEMIE-ZINC00001281