MMsINC Database Search


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MMsINC code: MMs02573026

Type: Neutral
Formula: C₂₂H₁₂Cl₂O₄

SMILES:

Clc1ccccc1C1=COc2c(ccc(OC(=O)c3ccc(Cl)cc3)c2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.693 kcal/mol

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

Topological Properties
Globularity: 0.0452958	Sterimol/B1: 2.57231	Sterimol/B2: 3.16238	Sterimol/B3: 5.08495
Sterimol/B4: 5.70392	Sterimol/L: 21.6873

Surface and Volume Properties
Accessible surface: 643.745	Positive charged surface: 269.468	Negative charged surface: 374.277	Volume: 352
Hydrophobic surface: 584.347	Hydrophilic surface: 59.398

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.