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MMsINC code: MMs01791912

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O\1c2c(ccc(OCC(=O)C)c2)C(=O)/C/1=C\c1ccc(OC)cc1OC

InChI:

InChI=1/C20H18O6/c1-12(21)11-25-15-6-7-16-18(10-15)26-19(20(16)22)8-13-4-5-14(23-2)9-17(13)24-3/h4-10H,11H2,1-3H3/b19-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.504 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.03834	SlogP: 3.2878	Reactive groups: 1

Topological Properties
Globularity: 0.00882451	Sterimol/B1: 2.64614	Sterimol/B2: 2.74501	Sterimol/B3: 4.96884
Sterimol/B4: 6.80117	Sterimol/L: 18.7121

Surface and Volume Properties
Accessible surface: 628.576	Positive charged surface: 420.481	Negative charged surface: 208.095	Volume: 327.75
Hydrophobic surface: 520.295	Hydrophilic surface: 108.281

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

MMs01791913
IBS-ZINC02128040