MMsINC Database Search


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MMsINC code: MMs01774087

Type: Neutral
Formula: C₂₃H₂₃ClO₇

SMILES:

Clc1c(cc(OC2=COc3c(ccc(OCC(OCCOCC)=O)c3)C2=O)cc1C)C

InChI:

InChI=1/C23H23ClO7/c1-4-27-7-8-28-21(25)13-29-16-5-6-18-19(11-16)30-12-20(23(18)26)31-17-9-14(2)22(24)15(3)10-17/h5-6,9-12H,4,7-8,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.918 kcal/mol

Physical Properties
Molecular Weight: 446.883 g/mol	logS: -6.28416	SlogP: 4.41084	Reactive groups: 1

Topological Properties
Globularity: 0.0368192	Sterimol/B1: 2.36682	Sterimol/B2: 4.28343	Sterimol/B3: 4.63032
Sterimol/B4: 6.4429	Sterimol/L: 24.067

Surface and Volume Properties
Accessible surface: 766.542	Positive charged surface: 470.041	Negative charged surface: 296.5	Volume: 400.5
Hydrophobic surface: 647.234	Hydrophilic surface: 119.308

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.