MMsINC Database Search


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MMsINC code: MMs01757476

Type: Neutral
Formula: C₂₀H₂₄O₈

SMILES:

O1c2c(C(=CC1=O)C)c(OC(C(OCC)=O)C)cc(OC(C(OCC)=O)C)c2

InChI:

InChI=1/C20H24O8/c1-6-24-19(22)12(4)26-14-9-15(27-13(5)20(23)25-7-2)18-11(3)8-17(21)28-16(18)10-14/h8-10,12-13H,6-7H2,1-5H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.195 kcal/mol

Physical Properties
Molecular Weight: 392.404 g/mol	logS: -5.32734	SlogP: 2.6697	Reactive groups: 0

Topological Properties
Globularity: 0.0787688	Sterimol/B1: 2.49286	Sterimol/B2: 4.65059	Sterimol/B3: 7.45231
Sterimol/B4: 8.34595	Sterimol/L: 16.3402

Surface and Volume Properties
Accessible surface: 677.47	Positive charged surface: 439.797	Negative charged surface: 237.673	Volume: 367.375
Hydrophobic surface: 461.092	Hydrophilic surface: 216.378

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.