MMsINC Database Search


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

MMsINC code: MMs02674028

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO₂

SMILES:

Clc1cc(NC(Oc2ccc(Cl)cc2)=O)c(cc1)C

InChI:

InChI=1/C14H11Cl2NO2/c1-9-2-3-11(16)8-13(9)17-14(18)19-12-6-4-10(15)5-7-12/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6847 kcal/mol

Physical Properties
Molecular Weight: 296.153 g/mol	logS: -5.02517	SlogP: 4.91272	Reactive groups: 0

Topological Properties
Globularity: 0.0727096	Sterimol/B1: 1.969	Sterimol/B2: 3.79832	Sterimol/B3: 3.90881
Sterimol/B4: 8.01499	Sterimol/L: 15.5214

Surface and Volume Properties
Accessible surface: 511.114	Positive charged surface: 218.499	Negative charged surface: 292.614	Volume: 254.5
Hydrophobic surface: 467.594	Hydrophilic surface: 43.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.