MMsINC Database Search


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MMsINC code: MMs01738396

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1C=C(C(=O)c2c1cc(OC(=O)C(C)C)cc2)c1ccc(OC)cc1

InChI:

InChI=1/C20H18O5/c1-12(2)20(22)25-15-8-9-16-18(10-15)24-11-17(19(16)21)13-4-6-14(23-3)7-5-13/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9197 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.06672	SlogP: 3.8728	Reactive groups: 1

Topological Properties
Globularity: 0.0261022	Sterimol/B1: 2.48461	Sterimol/B2: 2.50015	Sterimol/B3: 4.36642
Sterimol/B4: 5.28107	Sterimol/L: 20.4594

Surface and Volume Properties
Accessible surface: 605.477	Positive charged surface: 376.616	Negative charged surface: 228.861	Volume: 321.875
Hydrophobic surface: 498.601	Hydrophilic surface: 106.876

Pharmacophoric Properties
Hydrogen bond donors: 0	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.