MMsINC Database Search


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MMsINC code: MMs03560952

Type: Neutral
Formula: C₂₀H₂₀Cl₂O₅

SMILES:

Clc1cc(cc(OCC)c1OCCC)C(OCC(=O)c1ccc(Cl)cc1)=O

InChI:

InChI=1/C20H20Cl2O5/c1-3-9-26-19-16(22)10-14(11-18(19)25-4-2)20(24)27-12-17(23)13-5-7-15(21)8-6-13/h5-8,10-11H,3-4,9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4 kcal/mol

Physical Properties
Molecular Weight: 411.281 g/mol	logS: -6.29139	SlogP: 5.2206	Reactive groups: 0

Topological Properties
Globularity: 0.0162366	Sterimol/B1: 2.20725	Sterimol/B2: 2.889	Sterimol/B3: 4.28209
Sterimol/B4: 8.69145	Sterimol/L: 21.9136

Surface and Volume Properties
Accessible surface: 709.17	Positive charged surface: 382.908	Negative charged surface: 326.262	Volume: 368.5
Hydrophobic surface: 581.277	Hydrophilic surface: 127.893

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.