MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03483506

Type: Neutral
Formula: C₁₆H₁₀O₆

SMILES:

O1C2=CC(=O)C=CC2=C(O)C(Oc2ccccc2)=C1C(O)=O

InChI:

InChI=1/C16H10O6/c17-9-6-7-11-12(8-9)22-15(16(19)20)14(13(11)18)21-10-4-2-1-3-5-10/h1-8,18H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.052 kcal/mol

Physical Properties
Molecular Weight: 298.25 g/mol	logS: -4.21327	SlogP: 2.2267	Reactive groups: 1

Topological Properties
Globularity: 0.0902568	Sterimol/B1: 2.80637	Sterimol/B2: 2.93599	Sterimol/B3: 4.19758
Sterimol/B4: 7.62299	Sterimol/L: 14.5898

Surface and Volume Properties
Accessible surface: 485.534	Positive charged surface: 252.863	Negative charged surface: 228.214	Volume: 253.375
Hydrophobic surface: 319.837	Hydrophilic surface: 165.697

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03483507
PUBCHEM-ZINC05999443