MMsINC Database Search


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MMsINC code: MMs01251818

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

O1c2cc(OCC(OC(C)(C)C)=O)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C19H22O5/c1-19(2,3)24-17(20)11-22-12-8-9-14-13-6-4-5-7-15(13)18(21)23-16(14)10-12/h8-10H,4-7,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5221 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -5.48693	SlogP: 3.6537	Reactive groups: 1

Topological Properties
Globularity: 0.0242916	Sterimol/B1: 2.36398	Sterimol/B2: 4.39643	Sterimol/B3: 4.65984
Sterimol/B4: 4.88456	Sterimol/L: 18.9368

Surface and Volume Properties
Accessible surface: 590.154	Positive charged surface: 388.677	Negative charged surface: 201.477	Volume: 315.125
Hydrophobic surface: 443.757	Hydrophilic surface: 146.397

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.