MMsINC Database Search


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MMsINC code: MMs02660088

Type: Neutral
Formula: C₁₂H₁₂Cl₂O₄

SMILES:

Clc1ccc(Cl)c(C(OCC)=O)c1C(OCC)=O

InChI:

InChI=1/C12H12Cl2O4/c1-3-17-11(15)9-7(13)5-6-8(14)10(9)12(16)18-4-2/h5-6H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1926 kcal/mol

Physical Properties
Molecular Weight: 291.13 g/mol	logS: -4.27134	SlogP: 3.3468	Reactive groups: 0

Topological Properties
Globularity: 0.123135	Sterimol/B1: 2.24982	Sterimol/B2: 2.36767	Sterimol/B3: 4.4153
Sterimol/B4: 7.97634	Sterimol/L: 11.2253

Surface and Volume Properties
Accessible surface: 489.669	Positive charged surface: 233.093	Negative charged surface: 256.576	Volume: 246.625
Hydrophobic surface: 385.752	Hydrophilic surface: 103.917

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.