MMsINC Database Search


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

MMsINC code: MMs00763984

Type: Neutral
Formula: C₂₀H₁₄Cl₂O₃

SMILES:

Clc1ccc(Cl)cc1-c1oc(cc1)\C=C\C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H14Cl2O3/c1-24-15-5-2-13(3-6-15)19(23)10-7-16-8-11-20(25-16)17-12-14(21)4-9-18(17)22/h2-12H,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7524 kcal/mol

Physical Properties
Molecular Weight: 373.235 g/mol	logS: -7.62922	SlogP: 6.1581	Reactive groups: 1

Topological Properties
Globularity: 0.0243046	Sterimol/B1: 3.09905	Sterimol/B2: 3.75588	Sterimol/B3: 4.21191
Sterimol/B4: 8.4142	Sterimol/L: 16.6071

Surface and Volume Properties
Accessible surface: 634.256	Positive charged surface: 302.074	Negative charged surface: 332.182	Volume: 335
Hydrophobic surface: 586.703	Hydrophilic surface: 47.553

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.