MMsINC Database Search


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MMsINC code: MMs00838383

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OC(C(=O)C)C)c2

InChI:

InChI=1/C19H16O5/c1-11(20)12(2)23-14-8-15(21)19-16(22)10-17(24-18(19)9-14)13-6-4-3-5-7-13/h3-10,12,21H,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.671 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -4.90284	SlogP: 3.3647	Reactive groups: 1

Topological Properties
Globularity: 0.0253546	Sterimol/B1: 2.18589	Sterimol/B2: 4.79462	Sterimol/B3: 4.8238
Sterimol/B4: 5.2702	Sterimol/L: 17.6765

Surface and Volume Properties
Accessible surface: 566.51	Positive charged surface: 306.038	Negative charged surface: 260.472	Volume: 300.625
Hydrophobic surface: 423.347	Hydrophilic surface: 143.163

Pharmacophoric Properties
Hydrogen bond donors: 1	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.