MMsINC Database Search


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

MMsINC code: MMs03622443

Type: Neutral
Formula: C₂₀H₁₄Cl₂O₃

SMILES:

Clc1c(cccc1Cl)-c1oc(cc1)COC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C20H14Cl2O3/c21-17-8-4-7-16(20(17)22)18-11-10-15(25-18)13-24-19(23)12-9-14-5-2-1-3-6-14/h1-12H,13H2/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2168 kcal/mol

Physical Properties
Molecular Weight: 373.235 g/mol	logS: -7.65566	SlogP: 6.2764	Reactive groups: 0

Topological Properties
Globularity: 0.046152	Sterimol/B1: 3.66009	Sterimol/B2: 4.00562	Sterimol/B3: 4.18713
Sterimol/B4: 6.32679	Sterimol/L: 19.5411

Surface and Volume Properties
Accessible surface: 650.75	Positive charged surface: 286.247	Negative charged surface: 364.503	Volume: 333.25
Hydrophobic surface: 590.94	Hydrophilic surface: 59.81

Pharmacophoric Properties
Hydrogen bond donors: 0	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.