MMsINC Database Search


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MMsINC code: MMs00636872

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

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

InChI:

InChI=1/C20H18O6/c1-12(2)25-19(23)11-24-14-8-15(21)20-16(22)10-17(26-18(20)9-14)13-6-4-3-5-7-13/h3-10,12,21H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9857 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.29951	SlogP: 3.3388	Reactive groups: 1

Topological Properties
Globularity: 0.0144492	Sterimol/B1: 2.01587	Sterimol/B2: 3.96964	Sterimol/B3: 4.65515
Sterimol/B4: 6.82629	Sterimol/L: 20.2606

Surface and Volume Properties
Accessible surface: 628.332	Positive charged surface: 371.657	Negative charged surface: 256.675	Volume: 328.625
Hydrophobic surface: 462.013	Hydrophilic surface: 166.319

Pharmacophoric Properties
Hydrogen bond donors: 1	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.