MMsINC Database Search


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MMsINC code: MMs00867772

Type: Neutral
Formula: C₂₁H₁₉ClO₆

SMILES:

Clc1ccc(cc1)C1=COc2c(ccc(OCC(OCCOCC)=O)c2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6581 kcal/mol

Physical Properties
Molecular Weight: 402.83 g/mol	logS: -5.92197	SlogP: 3.9147	Reactive groups: 1

Topological Properties
Globularity: 0.0133453	Sterimol/B1: 2.1064	Sterimol/B2: 2.53347	Sterimol/B3: 3.75638
Sterimol/B4: 6.71282	Sterimol/L: 23.5924

Surface and Volume Properties
Accessible surface: 703.783	Positive charged surface: 409.288	Negative charged surface: 294.496	Volume: 362.875
Hydrophobic surface: 595.662	Hydrophilic surface: 108.121

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.