MMsINC Database Search


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MMsINC code: MMs01917373

Type: Neutral
Formula: C₂₀H₁₆Cl₂O₅

SMILES:

Clc1cc2c(OC(=O)C(CC(OC)=O)=C2C)cc1OCc1ccc(Cl)cc1

InChI:

InChI=1/C20H16Cl2O5/c1-11-14-7-16(22)18(26-10-12-3-5-13(21)6-4-12)9-17(14)27-20(24)15(11)8-19(23)25-2/h3-7,9H,8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9023 kcal/mol

Physical Properties
Molecular Weight: 407.249 g/mol	logS: -6.68794	SlogP: 5.0944	Reactive groups: 1

Topological Properties
Globularity: 0.0499603	Sterimol/B1: 2.90681	Sterimol/B2: 3.46619	Sterimol/B3: 3.97059
Sterimol/B4: 6.24183	Sterimol/L: 21.4414

Surface and Volume Properties
Accessible surface: 649.118	Positive charged surface: 330.418	Negative charged surface: 318.699	Volume: 351.5
Hydrophobic surface: 555.621	Hydrophilic surface: 93.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.