MMsINC Database Search


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MMsINC code: MMs03295300

Type: Neutral
Formula: C₂₁H₂₅ClO₆

SMILES:

ClCC1OCCOc2c(OCCOCCOc3c(OC1)cccc3)cccc2

InChI:

InChI=1/C21H25ClO6/c22-15-17-16-28-21-8-4-3-7-20(21)26-12-10-23-9-11-25-18-5-1-2-6-19(18)27-14-13-24-17/h1-8,17H,9-16H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.777 kcal/mol

Physical Properties
Molecular Weight: 408.878 g/mol	logS: -4.58014	SlogP: 3.5562	Reactive groups: 1

Topological Properties
Globularity: 0.0506312	Sterimol/B1: 2.51105	Sterimol/B2: 4.4876	Sterimol/B3: 5.16589
Sterimol/B4: 6.74515	Sterimol/L: 17.1627

Surface and Volume Properties
Accessible surface: 650.16	Positive charged surface: 444.496	Negative charged surface: 205.664	Volume: 380.125
Hydrophobic surface: 574.827	Hydrophilic surface: 75.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.