MMsINC Database Search


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MMsINC code: MMs01947379

Type: Neutral
Formula: C₂₃H₁₈O₇

SMILES:

o1cccc1\C=C/1\Oc2c(ccc(OC(=O)c3cc(OC)c(OC)cc3)c2C)C\1=O

InChI:

InChI=1/C23H18O7/c1-13-17(30-23(25)14-6-8-18(26-2)19(11-14)27-3)9-7-16-21(24)20(29-22(13)16)12-15-5-4-10-28-15/h4-12H,1-3H3/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.506 kcal/mol

Physical Properties
Molecular Weight: 406.39 g/mol	logS: -6.67535	SlogP: 4.44062	Reactive groups: 1

Topological Properties
Globularity: 0.0797489	Sterimol/B1: 3.20857	Sterimol/B2: 4.35501	Sterimol/B3: 6.08817
Sterimol/B4: 6.37598	Sterimol/L: 20.3229

Surface and Volume Properties
Accessible surface: 680.544	Positive charged surface: 431.05	Negative charged surface: 249.493	Volume: 370.375
Hydrophobic surface: 590.899	Hydrophilic surface: 89.645

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.