MMsINC Database Search


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MMsINC code: MMs01382879

Type: Neutral
Formula: C₁₅H₁₂O₆

SMILES:

o1cccc1\C=C\C(OCC(=O)c1ccc(O)cc1O)=O

InChI:

InChI=1/C15H12O6/c16-10-3-5-12(13(17)8-10)14(18)9-21-15(19)6-4-11-2-1-7-20-11/h1-8,16-17H,9H2/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0729 kcal/mol

Physical Properties
Molecular Weight: 288.255 g/mol	logS: -3.39935	SlogP: 2.1301	Reactive groups: 0

Topological Properties
Globularity: 0.00370335	Sterimol/B1: 2.27889	Sterimol/B2: 2.46828	Sterimol/B3: 4.00684
Sterimol/B4: 4.31797	Sterimol/L: 19.0462

Surface and Volume Properties
Accessible surface: 532.317	Positive charged surface: 284.015	Negative charged surface: 248.303	Volume: 255.375
Hydrophobic surface: 358.413	Hydrophilic surface: 173.904

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.