MMsINC Database Search


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MMsINC code: MMs00594290

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(cccc2)C(O)=C(C(CC(=O)C)c2ccc(O)cc2)C1=O

InChI:

InChI=1/C19H16O5/c1-11(20)10-15(12-6-8-13(21)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,21-22H,10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.891 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -4.01728	SlogP: 3.3432	Reactive groups: 1

Topological Properties
Globularity: 0.160967	Sterimol/B1: 2.27074	Sterimol/B2: 4.23645	Sterimol/B3: 4.2878
Sterimol/B4: 8.79953	Sterimol/L: 14.1856

Surface and Volume Properties
Accessible surface: 536.082	Positive charged surface: 318.448	Negative charged surface: 217.634	Volume: 297.875
Hydrophobic surface: 390.764	Hydrophilic surface: 145.318

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.