MMsINC Database Search


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

MMsINC code: MMs00650346

Type: Neutral
Formula: C₂₀H₁₄ClNO₃

SMILES:

Clc1ccc(cc1)C(Oc1ccccc1C(=O)Nc1ccccc1)=O

InChI:

InChI=1/C20H14ClNO3/c21-15-12-10-14(11-13-15)20(24)25-18-9-5-4-8-17(18)19(23)22-16-6-2-1-3-7-16/h1-13H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.17 kcal/mol

Physical Properties
Molecular Weight: 351.789 g/mol	logS: -6.20322	SlogP: 4.8115	Reactive groups: 0

Topological Properties
Globularity: 0.0744615	Sterimol/B1: 2.49305	Sterimol/B2: 3.78281	Sterimol/B3: 3.79722
Sterimol/B4: 10.6197	Sterimol/L: 15.5436

Surface and Volume Properties
Accessible surface: 596.993	Positive charged surface: 280.306	Negative charged surface: 316.687	Volume: 323.25
Hydrophobic surface: 548.561	Hydrophilic surface: 48.432

Pharmacophoric Properties
Hydrogen bond donors: 1	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.