MMsINC Database Search


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MMsINC code: MMs02250293

Type: Neutral
Formula: C₂₂H₂₂O₃

SMILES:

O(CCOCCOc1ccccc1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C22H22O3/c1-3-9-19(10-4-1)21-13-7-8-14-22(21)25-18-16-23-15-17-24-20-11-5-2-6-12-20/h1-14H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.474 kcal/mol

Physical Properties
Molecular Weight: 334.415 g/mol	logS: -5.849	SlogP: 4.828	Reactive groups: 0

Topological Properties
Globularity: 0.161351	Sterimol/B1: 2.47725	Sterimol/B2: 4.20658	Sterimol/B3: 4.66522
Sterimol/B4: 8.94456	Sterimol/L: 15.9648

Surface and Volume Properties
Accessible surface: 641.481	Positive charged surface: 400.298	Negative charged surface: 236.396	Volume: 344
Hydrophobic surface: 633.847	Hydrophilic surface: 7.634

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.