MMsINC Database Search


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MMsINC code: MMs01796666

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1c2c(ccc(O)c2)C(=O)C(Oc2ccc(cc2)C(OCCC)=O)=C1C

InChI:

InChI=1/C20H18O6/c1-3-10-24-20(23)13-4-7-15(8-5-13)26-19-12(2)25-17-11-14(21)6-9-16(17)18(19)22/h4-9,11,21H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3197 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.15545	SlogP: 3.8446	Reactive groups: 1

Topological Properties
Globularity: 0.0738211	Sterimol/B1: 3.00386	Sterimol/B2: 3.93555	Sterimol/B3: 4.61515
Sterimol/B4: 7.78783	Sterimol/L: 17.8788

Surface and Volume Properties
Accessible surface: 625.316	Positive charged surface: 378.052	Negative charged surface: 247.264	Volume: 330.875
Hydrophobic surface: 480.034	Hydrophilic surface: 145.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.