MMsINC Database Search


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MMsINC code: MMs00747126

Type: Neutral
Formula: C₁₈H₂₁ClO₄

SMILES:

Clc1cc(OCCOCCOc2ccc(OCC)cc2)ccc1

InChI:

InChI=1/C18H21ClO4/c1-2-21-16-6-8-17(9-7-16)22-12-10-20-11-13-23-18-5-3-4-15(19)14-18/h3-9,14H,2,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.963 kcal/mol

Physical Properties
Molecular Weight: 336.815 g/mol	logS: -4.5345	SlogP: 4.2131	Reactive groups: 0

Topological Properties
Globularity: 0.0624363	Sterimol/B1: 3.2186	Sterimol/B2: 3.64747	Sterimol/B3: 4.71793
Sterimol/B4: 6.99948	Sterimol/L: 19.371

Surface and Volume Properties
Accessible surface: 655.222	Positive charged surface: 413.834	Negative charged surface: 241.387	Volume: 324
Hydrophobic surface: 610.638	Hydrophilic surface: 44.584

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.