MMsINC Database Search


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MMsINC code: MMs00745860

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O(CCOCCOc1ccccc1)c1ccc(OCC)cc1

InChI:

InChI=1/C18H22O4/c1-2-20-17-8-10-18(11-9-17)22-15-13-19-12-14-21-16-6-4-3-5-7-16/h3-11H,2,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8635 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -3.80021	SlogP: 3.5597	Reactive groups: 0

Topological Properties
Globularity: 0.0602789	Sterimol/B1: 3.22813	Sterimol/B2: 3.59047	Sterimol/B3: 4.49256
Sterimol/B4: 6.99404	Sterimol/L: 18.7808

Surface and Volume Properties
Accessible surface: 629.472	Positive charged surface: 435.857	Negative charged surface: 193.615	Volume: 309.625
Hydrophobic surface: 584.888	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.