MMsINC Database Search


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

MMsINC code: MMs01882549

Type: Neutral
Formula: C₁₅H₁₀Cl₂O₂

SMILES:

Clc1cc(C(=O)\C=C\c2ccc(Cl)cc2)c(O)cc1

InChI:

InChI=1/C15H10Cl2O2/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,19H/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3285 kcal/mol

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

Topological Properties
Globularity: 0.00159552	Sterimol/B1: 2.15386	Sterimol/B2: 2.1828	Sterimol/B3: 2.84389
Sterimol/B4: 6.8392	Sterimol/L: 15.8877

Surface and Volume Properties
Accessible surface: 505.121	Positive charged surface: 188.434	Negative charged surface: 316.688	Volume: 253.375
Hydrophobic surface: 433.534	Hydrophilic surface: 71.587

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.