MMsINC Database Search


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MMsINC code: MMs00767355

Type: Neutral
Formula: C₂₀H₁₂Cl₂O₄

SMILES:

Clc1cc(C(=O)\C=C\c2ccc(Cl)cc2)c(OC(=O)c2occc2)cc1

InChI:

InChI=1/C20H12Cl2O4/c21-14-6-3-13(4-7-14)5-9-17(23)16-12-15(22)8-10-18(16)26-20(24)19-2-1-11-25-19/h1-12H/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5901 kcal/mol

Physical Properties
Molecular Weight: 387.218 g/mol	logS: -7.29772	SlogP: 5.7017	Reactive groups: 1

Topological Properties
Globularity: 0.0282791	Sterimol/B1: 2.29854	Sterimol/B2: 3.19703	Sterimol/B3: 3.58418
Sterimol/B4: 10.6204	Sterimol/L: 17.5088

Surface and Volume Properties
Accessible surface: 634.149	Positive charged surface: 232.001	Negative charged surface: 402.148	Volume: 335.625
Hydrophobic surface: 571.568	Hydrophilic surface: 62.581

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

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Ions/Tautomers related molecules: no related molecules available.