MMsINC Database Search


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MMsINC code: MMs02314529

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O(C(=O)C)c1c2c(c(OC(=O)C)c3c1cccc3)c(OC)ccc2OC

InChI:

InChI=1/C20H18O6/c1-11(21)25-19-13-7-5-6-8-14(13)20(26-12(2)22)18-16(24-4)10-9-15(23-3)17(18)19/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.224 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.94844	SlogP: 3.8608	Reactive groups: 0

Topological Properties
Globularity: 0.0436683	Sterimol/B1: 3.05695	Sterimol/B2: 3.80222	Sterimol/B3: 6.03193
Sterimol/B4: 6.03615	Sterimol/L: 14.0703

Surface and Volume Properties
Accessible surface: 564.223	Positive charged surface: 347.673	Negative charged surface: 201.88	Volume: 326
Hydrophobic surface: 499.719	Hydrophilic surface: 64.504

Pharmacophoric Properties
Hydrogen bond donors: 0	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.