MMsINC Database Search


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MMsINC code: MMs01935195

Type: Neutral
Formula: C₂₀H₁₆Cl₂O₅

SMILES:

Clc1cccc(Cl)c1\C=C/1\Oc2c(ccc(OCC(OC(C)C)=O)c2)C\1=O

InChI:

InChI=1/C20H16Cl2O5/c1-11(2)26-19(23)10-25-12-6-7-13-17(8-12)27-18(20(13)24)9-14-15(21)4-3-5-16(14)22/h3-9,11H,10H2,1-2H3/b18-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.862 kcal/mol

Physical Properties
Molecular Weight: 407.249 g/mol	logS: -7.13004	SlogP: 4.94	Reactive groups: 1

Topological Properties
Globularity: 0.0260785	Sterimol/B1: 3.04282	Sterimol/B2: 3.50562	Sterimol/B3: 4.86959
Sterimol/B4: 6.81233	Sterimol/L: 19.8833

Surface and Volume Properties
Accessible surface: 660.11	Positive charged surface: 339.699	Negative charged surface: 320.411	Volume: 351.75
Hydrophobic surface: 528.074	Hydrophilic surface: 132.036

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.