MMsINC Database Search


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MMsINC code: MMs01584109

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)c1cc(O)ccc1

InChI:

InChI=1/C19H16O5/c1-11-6-7-16-14(9-17(21)24-18(16)12(11)2)10-23-19(22)13-4-3-5-15(20)8-13/h3-9,20H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4346 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -5.2291	SlogP: 3.16844	Reactive groups: 0

Topological Properties
Globularity: 0.00632986	Sterimol/B1: 2.4344	Sterimol/B2: 2.54103	Sterimol/B3: 3.12441
Sterimol/B4: 6.67955	Sterimol/L: 17.7128

Surface and Volume Properties
Accessible surface: 570.98	Positive charged surface: 312.794	Negative charged surface: 258.186	Volume: 300
Hydrophobic surface: 419.155	Hydrophilic surface: 151.825

Pharmacophoric Properties
Hydrogen bond donors: 1	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.