MMsINC Database Search


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

MMsINC code: MMs02091841

Type: Neutral
Formula: C₁₅H₁₀Cl₂O₂

SMILES:

Clc1cccc(Cl)c1\C=C\C(=O)c1ccccc1O

InChI:

InChI=1/C15H10Cl2O2/c16-12-5-3-6-13(17)10(12)8-9-15(19)11-4-1-2-7-14(11)18/h1-9,18H/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6123 kcal/mol

Physical Properties
Molecular Weight: 293.149 g/mol	logS: -5.07014	SlogP: 4.5951	Reactive groups: 1

Topological Properties
Globularity: 0.0400444	Sterimol/B1: 2.53723	Sterimol/B2: 2.99573	Sterimol/B3: 4.41715
Sterimol/B4: 6.37292	Sterimol/L: 14.7631

Surface and Volume Properties
Accessible surface: 493.823	Positive charged surface: 211.192	Negative charged surface: 282.631	Volume: 255.875
Hydrophobic surface: 422.542	Hydrophilic surface: 71.281

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.