MMsINC Database Search


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MMsINC code: MMs00870820

Type: Neutral
Formula: C₁₉H₂₆O₄

SMILES:

O1c2c(C(C)=C(CCC)C1=O)c(OCCC)cc(OCCC)c2

InChI:

InChI=1/C19H26O4/c1-5-8-15-13(4)18-16(22-10-7-3)11-14(21-9-6-2)12-17(18)23-19(15)20/h11-12H,5-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9638 kcal/mol

Physical Properties
Molecular Weight: 318.413 g/mol	logS: -5.30751	SlogP: 4.7568	Reactive groups: 0

Topological Properties
Globularity: 0.0332033	Sterimol/B1: 2.47173	Sterimol/B2: 3.38116	Sterimol/B3: 3.39995
Sterimol/B4: 10.3697	Sterimol/L: 17.2278

Surface and Volume Properties
Accessible surface: 605.513	Positive charged surface: 424.65	Negative charged surface: 180.863	Volume: 325.25
Hydrophobic surface: 475.048	Hydrophilic surface: 130.465

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.