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MMsINC code: MMs03079642

Type: Neutral
Formula: C₁₅H₁₂O₅

SMILES:

Oc1ccc(cc1C(O)=O)\C=C/c1cc(O)ccc1O

InChI:

InChI=1/C15H12O5/c16-11-4-6-13(17)10(8-11)3-1-9-2-5-14(18)12(7-9)15(19)20/h1-8,16-18H,(H,19,20)/b3-1-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1749 kcal/mol

Physical Properties
Molecular Weight: 272.256 g/mol	logS: -2.82916	SlogP: 2.672	Reactive groups: 0

Topological Properties
Globularity: 0.157559	Sterimol/B1: 2.45942	Sterimol/B2: 4.41166	Sterimol/B3: 4.63303
Sterimol/B4: 5.05461	Sterimol/L: 13.1614

Surface and Volume Properties
Accessible surface: 466.432	Positive charged surface: 280.631	Negative charged surface: 185.802	Volume: 244
Hydrophobic surface: 241.837	Hydrophilic surface: 224.595

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03079643
PUBCHEM-ZINC03870483