MMsINC Database Search


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MMsINC code: MMs00860052

Type: Neutral
Formula: C₂₁H₁₉ClO₆

SMILES:

Clc1ccccc1OC1=COc2c(ccc(OCC(OCC(C)C)=O)c2)C1=O

InChI:

InChI=1/C21H19ClO6/c1-13(2)10-27-20(23)12-25-14-7-8-15-18(9-14)26-11-19(21(15)24)28-17-6-4-3-5-16(17)22/h3-9,11,13H,10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.837 kcal/mol

Physical Properties
Molecular Weight: 402.83 g/mol	logS: -6.22412	SlogP: 4.4135	Reactive groups: 1

Topological Properties
Globularity: 0.0224961	Sterimol/B1: 2.60327	Sterimol/B2: 4.04924	Sterimol/B3: 4.42097
Sterimol/B4: 5.6581	Sterimol/L: 22.5187

Surface and Volume Properties
Accessible surface: 684.417	Positive charged surface: 377.148	Negative charged surface: 307.269	Volume: 362.75
Hydrophobic surface: 555.2	Hydrophilic surface: 129.217

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.