MMsINC Database Search


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MMsINC code: MMs03461169

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1C(=C\C(=C\c2cc(OC)c(O)cc2)\C1=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C20H18O6/c1-23-14-5-6-15(17(11-14)24-2)18-10-13(20(22)26-18)8-12-4-7-16(21)19(9-12)25-3/h4-11,21H,1-3H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.342 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -4.87953	SlogP: 3.3993	Reactive groups: 0

Topological Properties
Globularity: 0.0231664	Sterimol/B1: 3.10075	Sterimol/B2: 3.27555	Sterimol/B3: 4.36033
Sterimol/B4: 6.65188	Sterimol/L: 18.9234

Surface and Volume Properties
Accessible surface: 595.791	Positive charged surface: 421.435	Negative charged surface: 174.356	Volume: 329.5
Hydrophobic surface: 464.507	Hydrophilic surface: 131.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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.