MMsINC Database Search


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MMsINC code: MMs02091204

Type: Neutral
Formula: C₁₆H₁₂O₅

SMILES:

O1C=C(C(=O)c2c1cc(OC)cc2O)c1ccc(O)cc1

InChI:

InChI=1/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9237 kcal/mol

Physical Properties
Molecular Weight: 284.267 g/mol	logS: -3.58576	SlogP: 2.7226	Reactive groups: 1

Topological Properties
Globularity: 0.0231274	Sterimol/B1: 2.79196	Sterimol/B2: 2.82037	Sterimol/B3: 4.01422
Sterimol/B4: 4.27779	Sterimol/L: 17.1516

Surface and Volume Properties
Accessible surface: 496.715	Positive charged surface: 309.762	Negative charged surface: 186.953	Volume: 255
Hydrophobic surface: 366.529	Hydrophilic surface: 130.186

Pharmacophoric Properties
Hydrogen bond donors: 2	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.