MMsINC Database Search


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MMsINC code: MMs03463846

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1c2c(c(O)c(C\C=C(/CC)\C)c(O)c2)C(=O)C=C1c1cc(O)c(O)cc1

InChI:

InChI=1/C21H20O6/c1-3-11(2)4-6-13-15(23)9-19-20(21(13)26)17(25)10-18(27-19)12-5-7-14(22)16(24)8-12/h4-5,7-10,22-24,26H,3,6H2,1-2H3/b11-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.545 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.43487	SlogP: 4.02397	Reactive groups: 1

Topological Properties
Globularity: 0.0572247	Sterimol/B1: 2.37022	Sterimol/B2: 3.06231	Sterimol/B3: 5.65035
Sterimol/B4: 6.39836	Sterimol/L: 18.6398

Surface and Volume Properties
Accessible surface: 612.789	Positive charged surface: 384.55	Negative charged surface: 228.239	Volume: 341
Hydrophobic surface: 389.831	Hydrophilic surface: 222.958

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.