MMsINC Database Search


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MMsINC code: MMs01788868

Type: Neutral
Formula: C₂₀H₁₈O₇

SMILES:

O1C=C(Oc2ccc(OC(C(OCC)=O)C)cc2)C(=O)c2c1cc(O)cc2

InChI:

InChI=1/C20H18O7/c1-3-24-20(23)12(2)26-14-5-7-15(8-6-14)27-18-11-25-17-10-13(21)4-9-16(17)19(18)22/h4-12,21H,3H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.093 kcal/mol

Physical Properties
Molecular Weight: 370.357 g/mol	logS: -5.05155	SlogP: 3.2181	Reactive groups: 1

Topological Properties
Globularity: 0.0458219	Sterimol/B1: 3.1315	Sterimol/B2: 3.94303	Sterimol/B3: 4.22562
Sterimol/B4: 4.36423	Sterimol/L: 21.6912

Surface and Volume Properties
Accessible surface: 642.967	Positive charged surface: 377.845	Negative charged surface: 265.122	Volume: 334.25
Hydrophobic surface: 473.452	Hydrophilic surface: 169.515

Pharmacophoric Properties
Hydrogen bond donors: 1	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.