MMsINC Database Search


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MMsINC code: MMs02176936

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

Oc1c(C)c(O)c(cc1Cc1cc(C(=O)C)c(O)c(C)c1O)C(=O)C

InChI:

InChI=1/C19H20O6/c1-8-16(22)12(6-14(10(3)20)18(8)24)5-13-7-15(11(4)21)19(25)9(2)17(13)23/h6-7,22-25H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.168 kcal/mol

Physical Properties
Molecular Weight: 344.363 g/mol	logS: -2.68549	SlogP: 3.12181	Reactive groups: 0

Topological Properties
Globularity: 0.118937	Sterimol/B1: 2.06844	Sterimol/B2: 2.83509	Sterimol/B3: 4.77332
Sterimol/B4: 9.06291	Sterimol/L: 13.8115

Surface and Volume Properties
Accessible surface: 570.71	Positive charged surface: 364.359	Negative charged surface: 206.351	Volume: 319.25
Hydrophobic surface: 385.665	Hydrophilic surface: 185.045

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.