MMsINC Database Search


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MMsINC code: MMs02257332

Type: Neutral
Formula: C₂₁H₂₀Cl₄O₆

SMILES:

Clc1cc(cc(Cl)c1OC(OCC)=O)C(C)(C)c1cc(Cl)c(OC(OCC)=O)c(Cl)c1

InChI:

InChI=1/C21H20Cl4O6/c1-5-28-19(26)30-17-13(22)7-11(8-14(17)23)21(3,4)12-9-15(24)18(16(25)10-12)31-20(27)29-6-2/h7-10H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.278 kcal/mol

Physical Properties
Molecular Weight: 510.197 g/mol	logS: -8.96924	SlogP: 7.6967	Reactive groups: 0

Topological Properties
Globularity: 0.0596703	Sterimol/B1: 2.54716	Sterimol/B2: 4.45891	Sterimol/B3: 4.77202
Sterimol/B4: 9.46832	Sterimol/L: 20.6718

Surface and Volume Properties
Accessible surface: 760.816	Positive charged surface: 345.946	Negative charged surface: 414.87	Volume: 418.25
Hydrophobic surface: 603.329	Hydrophilic surface: 157.487

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.