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MMsINC code: MMs03034647

Type: Ionized
Formula: C₁₅H₁₃O₆-

SMILES:

Oc1c2c(ccc1)C(=O)C(CC(O)CC(=O)[O-])=C(C)C2=O

InChI:

InChI=1/C15H14O6/c1-7-10(5-8(16)6-12(18)19)15(21)9-3-2-4-11(17)13(9)14(7)20/h2-4,8,16-17H,5-6H2,1H3,(H,18,19)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6468 kcal/mol

Physical Properties
Molecular Weight: 289.263 g/mol	logS: -2.13154	SlogP: -0.0213	Reactive groups: 1

Topological Properties
Globularity: 0.0661505	Sterimol/B1: 2.12072	Sterimol/B2: 2.96505	Sterimol/B3: 4.10026
Sterimol/B4: 7.33726	Sterimol/L: 14.8444

Surface and Volume Properties
Accessible surface: 470.519	Positive charged surface: 251.551	Negative charged surface: 218.968	Volume: 250.875
Hydrophobic surface: 274.198	Hydrophilic surface: 196.321

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs03034646
PUBCHEM-ZINC03652894