MMsINC Database Search


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MMsINC code: MMs01616279

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O(C(=O)\C=C\c1cc(OC)ccc1)c1c(OC)cccc1OC

InChI:

InChI=1/C18H18O5/c1-20-14-7-4-6-13(12-14)10-11-17(19)23-18-15(21-2)8-5-9-16(18)22-3/h4-12H,1-3H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.328 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -4.1559	SlogP: 3.3312	Reactive groups: 0

Topological Properties
Globularity: 0.0492655	Sterimol/B1: 2.56808	Sterimol/B2: 5.22903	Sterimol/B3: 5.92616
Sterimol/B4: 5.93366	Sterimol/L: 18.0402

Surface and Volume Properties
Accessible surface: 595.406	Positive charged surface: 408.593	Negative charged surface: 186.813	Volume: 304.875
Hydrophobic surface: 542.926	Hydrophilic surface: 52.48

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.