MMsINC Database Search


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

MMsINC code: MMs03921216

Type: Neutral
Formula: C₂₀H₁₆ClNO₂

SMILES:

Clc1ccccc1-c1oc(cc1)\C=C\C(=O)NCc1ccccc1

InChI:

InChI=1/C20H16ClNO2/c21-18-9-5-4-8-17(18)19-12-10-16(24-19)11-13-20(23)22-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,22,23)/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1968 kcal/mol

Physical Properties
Molecular Weight: 337.806 g/mol	logS: -6.68577	SlogP: 5.196	Reactive groups: 0

Topological Properties
Globularity: 0.0445368	Sterimol/B1: 2.85658	Sterimol/B2: 3.74947	Sterimol/B3: 3.78076
Sterimol/B4: 7.58316	Sterimol/L: 17.4992

Surface and Volume Properties
Accessible surface: 623.954	Positive charged surface: 318.292	Negative charged surface: 305.662	Volume: 320.375
Hydrophobic surface: 565.872	Hydrophilic surface: 58.082

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.