MMsINC Database Search


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MMsINC code: MMs00023852

Type: Neutral
Formula: C₁₉H₁₈O₇

SMILES:

O1c2c(c(OC)c(OC)c(OC)c2)C(=O)C=C1c1cc(O)c(OC)cc1

InChI:

InChI=1/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.848 kcal/mol

Physical Properties
Molecular Weight: 358.346 g/mol	logS: -4.38806	SlogP: 3.0428	Reactive groups: 1

Topological Properties
Globularity: 0.0252324	Sterimol/B1: 3.2031	Sterimol/B2: 3.25656	Sterimol/B3: 5.19035
Sterimol/B4: 6.2253	Sterimol/L: 18.4173

Surface and Volume Properties
Accessible surface: 606.377	Positive charged surface: 471.876	Negative charged surface: 134.501	Volume: 323.25
Hydrophobic surface: 502.064	Hydrophilic surface: 104.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.