MMsINC Database Search


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MMsINC code: MMs00262689

Type: Neutral
Formula: C₁₉H₂₂O₄

SMILES:

O(C(=O)c1ccc(OCCCC)cc1)c1ccc(OCC)cc1

InChI:

InChI=1/C19H22O4/c1-3-5-14-22-17-8-6-15(7-9-17)19(20)23-18-12-10-16(11-13-18)21-4-2/h6-13H,3-5,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9841 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -4.97111	SlogP: 4.4834	Reactive groups: 0

Topological Properties
Globularity: 0.021208	Sterimol/B1: 2.5487	Sterimol/B2: 3.01715	Sterimol/B3: 3.59474
Sterimol/B4: 5.44912	Sterimol/L: 22.3096

Surface and Volume Properties
Accessible surface: 630.191	Positive charged surface: 417.708	Negative charged surface: 212.483	Volume: 318.25
Hydrophobic surface: 540.811	Hydrophilic surface: 89.38

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.