MMsINC Database Search


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MMsINC code: MMs02265726

Type: Ionized
Formula: C₁₂H₉O₆-

SMILES:

O1c2cc(C(=O)[O-])c(cc2OC1)\C=C\C(OC)=O

InChI:

InChI=1/C12H10O6/c1-16-11(13)3-2-7-4-9-10(18-6-17-9)5-8(7)12(14)15/h2-5H,6H2,1H3,(H,14,15)/p-1/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0193 kcal/mol

Physical Properties
Molecular Weight: 249.198 g/mol	logS: -2.45738	SlogP: -0.035	Reactive groups: 0

Topological Properties
Globularity: 0.0293537	Sterimol/B1: 2.26445	Sterimol/B2: 3.11691	Sterimol/B3: 3.25392
Sterimol/B4: 6.49072	Sterimol/L: 14.0126

Surface and Volume Properties
Accessible surface: 451.456	Positive charged surface: 271.767	Negative charged surface: 179.689	Volume: 210.75
Hydrophobic surface: 269.829	Hydrophilic surface: 181.627

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs02265725
NCID-ZINC01616173