MMsINC Database Search


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MMsINC code: MMs00778350

Type: Neutral
Formula: C₂₀H₂₄O₅

SMILES:

O(CCOc1ccc(cc1OC)\C=C\C)c1c(OC)cccc1OC

InChI:

InChI=1/C20H24O5/c1-5-7-15-10-11-16(19(14-15)23-4)24-12-13-25-20-17(21-2)8-6-9-18(20)22-3/h5-11,14H,12-13H2,1-4H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.801 kcal/mol

Physical Properties
Molecular Weight: 344.407 g/mol	logS: -4.85821	SlogP: 4.2033	Reactive groups: 0

Topological Properties
Globularity: 0.0254572	Sterimol/B1: 2.94289	Sterimol/B2: 3.64439	Sterimol/B3: 4.60021
Sterimol/B4: 7.21598	Sterimol/L: 18.9773

Surface and Volume Properties
Accessible surface: 663.455	Positive charged surface: 505.116	Negative charged surface: 158.339	Volume: 346
Hydrophobic surface: 627.196	Hydrophilic surface: 36.259

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.