MMsINC Database Search


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MMsINC code: MMs02548714

Type: Tautomer
Formula: C₁₀H₁₀O₅

SMILES:

o1cccc1C(=O)\C(=C(\O)/C)\C(OC)=O

InChI:

InChI=1/C10H10O5/c1-6(11)8(10(13)14-2)9(12)7-4-3-5-15-7/h3-5,11H,1-2H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5174 kcal/mol

Physical Properties
Molecular Weight: 210.185 g/mol	logS: -2.04638	SlogP: 1.4673	Reactive groups: 1

Topological Properties
Globularity: 0.150469	Sterimol/B1: 3.0188	Sterimol/B2: 3.32422	Sterimol/B3: 4.41137
Sterimol/B4: 6.71173	Sterimol/L: 11.4762

Surface and Volume Properties
Accessible surface: 408.006	Positive charged surface: 236.961	Negative charged surface: 171.045	Volume: 189.375
Hydrophobic surface: 314.422	Hydrophilic surface: 93.584

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

Parent related molecule:

MMs02548711
OAKWOOD-ZINC04243145