MMsINC Database Search


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MMsINC code: MMs01979419

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

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

InChI:

InChI=1/C21H20O6/c1-3-17(21(24)25-4-2)26-14-10-15(22)20-16(23)12-18(27-19(20)11-14)13-8-6-5-7-9-13/h5-12,17,22H,3-4H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.552 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.50128	SlogP: 3.7289	Reactive groups: 1

Topological Properties
Globularity: 0.0526118	Sterimol/B1: 2.41143	Sterimol/B2: 3.39685	Sterimol/B3: 5.70412
Sterimol/B4: 6.66126	Sterimol/L: 19.8848

Surface and Volume Properties
Accessible surface: 635.509	Positive charged surface: 389.186	Negative charged surface: 246.323	Volume: 344.625
Hydrophobic surface: 470.848	Hydrophilic surface: 164.661

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.