MMsINC Database Search


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MMsINC code: MMs03204723

Type: Neutral
Formula: C₁₄H₁₀O₆

SMILES:

Oc1c2c(C(=O)C3C(C2=O)C(=O)CCC3=O)c(O)cc1

InChI:

InChI=1/C14H10O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-2,11-12,15-16H,3-4H2/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5283 kcal/mol

Physical Properties
Molecular Weight: 274.228 g/mol	logS: -1.50798	SlogP: 0.6412	Reactive groups: 0

Topological Properties
Globularity: 0.141863	Sterimol/B1: 3.37556	Sterimol/B2: 4.02315	Sterimol/B3: 4.20168
Sterimol/B4: 4.97238	Sterimol/L: 11.8238

Surface and Volume Properties
Accessible surface: 425.635	Positive charged surface: 237.707	Negative charged surface: 187.928	Volume: 225
Hydrophobic surface: 218.029	Hydrophilic surface: 207.606

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03204725
PUBCHEM-ZINC05117121