MMsINC Database Search


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

MMsINC code: MMs02990120

Type: Neutral
Formula: C₁₃H₉Cl₂NO₂

SMILES:

Clc1cc(NC(=O)c2ccc(Cl)cc2)ccc1O

InChI:

InChI=1/C13H9Cl2NO2/c14-9-3-1-8(2-4-9)13(18)16-10-5-6-12(17)11(15)7-10/h1-7,17H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4559 kcal/mol

Physical Properties
Molecular Weight: 282.126 g/mol	logS: -4.4615	SlogP: 3.9513	Reactive groups: 0

Topological Properties
Globularity: 0.0176653	Sterimol/B1: 2.14198	Sterimol/B2: 3.25576	Sterimol/B3: 3.45077
Sterimol/B4: 5.05733	Sterimol/L: 16.0265

Surface and Volume Properties
Accessible surface: 483.199	Positive charged surface: 195.969	Negative charged surface: 287.23	Volume: 238.25
Hydrophobic surface: 400.259	Hydrophilic surface: 82.94

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.