MMsINC Database Search


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MMsINC code: MMs02890915

Type: Neutral
Formula: C₁₉H₂₂O₄

SMILES:

O(CC)c1c(OCC)c(OCC)ccc1C(=O)c1ccccc1

InChI:

InChI=1/C19H22O4/c1-4-21-16-13-12-15(17(20)14-10-8-7-9-11-14)18(22-5-2)19(16)23-6-3/h7-13H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8551 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -4.59046	SlogP: 4.1137	Reactive groups: 0

Topological Properties
Globularity: 0.186896	Sterimol/B1: 3.1911	Sterimol/B2: 4.20547	Sterimol/B3: 4.6603
Sterimol/B4: 6.96099	Sterimol/L: 15.6281

Surface and Volume Properties
Accessible surface: 587.733	Positive charged surface: 388.524	Negative charged surface: 199.209	Volume: 321.25
Hydrophobic surface: 486.704	Hydrophilic surface: 101.029

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.