MMsINC Database Search


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MMsINC code: MMs00695998

Type: Neutral
Formula: C₂₂H₁₂Cl₂O₄

SMILES:

Clc1ccccc1C1=COc2c(ccc(OC(=O)c3ccccc3Cl)c2)C1=O

InChI:

InChI=1/C22H12Cl2O4/c23-18-7-3-1-5-14(18)17-12-27-20-11-13(9-10-16(20)21(17)25)28-22(26)15-6-2-4-8-19(15)24/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.746 kcal/mol

Physical Properties
Molecular Weight: 411.24 g/mol	logS: -7.84192	SlogP: 5.8288	Reactive groups: 1

Topological Properties
Globularity: 0.0426457	Sterimol/B1: 2.43371	Sterimol/B2: 3.80284	Sterimol/B3: 4.05635
Sterimol/B4: 6.01977	Sterimol/L: 20.5683

Surface and Volume Properties
Accessible surface: 633.469	Positive charged surface: 278.242	Negative charged surface: 355.228	Volume: 352.625
Hydrophobic surface: 585.117	Hydrophilic surface: 48.352

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.