MMsINC Database Search


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MMsINC code: MMs02329033

Type: Neutral
Formula: C₂₂H₂₈O₃

SMILES:

O(CCOCCOc1ccccc1)c1ccccc1C1CCCCC1

InChI:

InChI=1/C22H28O3/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/h2,5-8,11-14,19H,1,3-4,9-10,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6442 kcal/mol

Physical Properties
Molecular Weight: 340.463 g/mol	logS: -6.05715	SlogP: 5.2087	Reactive groups: 0

Topological Properties
Globularity: 0.162936	Sterimol/B1: 2.66979	Sterimol/B2: 4.44144	Sterimol/B3: 6.3651
Sterimol/B4: 7.0441	Sterimol/L: 15.5066

Surface and Volume Properties
Accessible surface: 676.928	Positive charged surface: 480.657	Negative charged surface: 196.271	Volume: 357.875
Hydrophobic surface: 667.644	Hydrophilic surface: 9.284

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.