MMsINC Database Search


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

MMsINC code: MMs00018550

Type: Neutral
Formula: C₁₄H₆Cl₂O₄

SMILES:

Clc1c2c(C(=O)c3c(C2=O)c(O)ccc3Cl)c(O)cc1

InChI:

InChI=1/C14H6Cl2O4/c15-5-1-3-7(17)11-9(5)13(19)12-8(18)4-2-6(16)10(12)14(11)20/h1-4,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8649 kcal/mol

Physical Properties
Molecular Weight: 309.104 g/mol	logS: -4.62968	SlogP: 3.18	Reactive groups: 0

Topological Properties
Globularity: 0.00686187	Sterimol/B1: 2.09725	Sterimol/B2: 2.19215	Sterimol/B3: 5.17943
Sterimol/B4: 5.69756	Sterimol/L: 12.4473

Surface and Volume Properties
Accessible surface: 444.118	Positive charged surface: 206.722	Negative charged surface: 237.396	Volume: 238.375
Hydrophobic surface: 316.977	Hydrophilic surface: 127.141

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.