MMsINC Database Search


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MMsINC code: MMs03177088

Type: Neutral
Formula: C₂₂H₃₀O₄

SMILES:

O(CCO)c1ccc(cc1)C(C(CC)c1ccc(OCCO)cc1)CC

InChI:

InChI=1/C22H30O4/c1-3-21(17-5-9-19(10-6-17)25-15-13-23)22(4-2)18-7-11-20(12-8-18)26-16-14-24/h5-12,21-24H,3-4,13-16H2,1-2H3/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.229 kcal/mol

Physical Properties
Molecular Weight: 358.478 g/mol	logS: -5.63274	SlogP: 4.1162	Reactive groups: 0

Topological Properties
Globularity: 0.185223	Sterimol/B1: 2.50802	Sterimol/B2: 5.75275	Sterimol/B3: 6.64312
Sterimol/B4: 7.33163	Sterimol/L: 13.1217

Surface and Volume Properties
Accessible surface: 642.266	Positive charged surface: 470.724	Negative charged surface: 171.542	Volume: 370.625
Hydrophobic surface: 488.743	Hydrophilic surface: 153.523

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.