MMsINC Database Search


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MMsINC code: MMs01735831

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1c2c(ccc(O)c2C)C(=O)C(c2cc3OCCOc3cc2C)=C1C

InChI:

InChI=1/C20H18O5/c1-10-8-16-17(24-7-6-23-16)9-14(10)18-12(3)25-20-11(2)15(21)5-4-13(20)19(18)22/h4-5,8-9,21H,6-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.656 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.08748	SlogP: 3.78654	Reactive groups: 1

Topological Properties
Globularity: 0.112595	Sterimol/B1: 2.318	Sterimol/B2: 4.66048	Sterimol/B3: 4.78661
Sterimol/B4: 6.83963	Sterimol/L: 16.9874

Surface and Volume Properties
Accessible surface: 559.919	Positive charged surface: 375.489	Negative charged surface: 184.43	Volume: 316.875
Hydrophobic surface: 468.291	Hydrophilic surface: 91.628

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.