MMsINC Database Search


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MMsINC code: MMs02044455

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1c2c(cc(OCC(OCC)=O)cc2)C(C)=C(c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C21H20O6/c1-4-25-19(22)12-26-16-9-10-18-17(11-16)13(2)20(21(23)27-18)14-5-7-15(24-3)8-6-14/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.069 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.71503	SlogP: 3.4868	Reactive groups: 1

Topological Properties
Globularity: 0.018956	Sterimol/B1: 3.00152	Sterimol/B2: 3.38002	Sterimol/B3: 3.51324
Sterimol/B4: 6.01893	Sterimol/L: 22.3949

Surface and Volume Properties
Accessible surface: 653.555	Positive charged surface: 420.385	Negative charged surface: 233.17	Volume: 346
Hydrophobic surface: 513.016	Hydrophilic surface: 140.539

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.