MMsINC Database Search


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MMsINC code: MMs01769609

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1c2c(ccc(OC(C(OC)=O)C)c2)C(=O)C(c2ccc(OC)cc2)=C1C

InChI:

InChI=1/C21H20O6/c1-12-19(14-5-7-15(24-3)8-6-14)20(22)17-10-9-16(11-18(17)27-12)26-13(2)21(23)25-4/h5-11,13H,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.54 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.40158	SlogP: 3.6418	Reactive groups: 1

Topological Properties
Globularity: 0.035091	Sterimol/B1: 2.44682	Sterimol/B2: 3.76325	Sterimol/B3: 3.96244
Sterimol/B4: 6.56884	Sterimol/L: 21.9802

Surface and Volume Properties
Accessible surface: 646.507	Positive charged surface: 424.084	Negative charged surface: 222.423	Volume: 346.5
Hydrophobic surface: 540.488	Hydrophilic surface: 106.019

Pharmacophoric Properties
Hydrogen bond donors: 0	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.