MMsINC Database Search


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MMsINC code: MMs00843627

Type: Neutral
Formula: C₁₅H₁₆O₄

SMILES:

O1c2c(cccc2)C(O)=C(C(=O)C(CC)CC)C1=O

InChI:

InChI=1/C15H16O4/c1-3-9(4-2)13(16)12-14(17)10-7-5-6-8-11(10)19-15(12)18/h5-9,17H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2947 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -4.22736	SlogP: 2.88	Reactive groups: 1

Topological Properties
Globularity: 0.101556	Sterimol/B1: 2.19958	Sterimol/B2: 2.76624	Sterimol/B3: 4.59926
Sterimol/B4: 5.84408	Sterimol/L: 13.7152

Surface and Volume Properties
Accessible surface: 467.985	Positive charged surface: 285.388	Negative charged surface: 182.598	Volume: 250
Hydrophobic surface: 334.017	Hydrophilic surface: 133.968

Pharmacophoric Properties
Hydrogen bond donors: 2	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.