MMsINC Database Search


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MMsINC code: MMs03469572

Type: Tautomer
Formula: C₁₄H₁₀O₈

SMILES:

OC(=O)C(=O)CC(=O)c1cc(ccc1)C(=O)\C=C(\O)/C(O)=O

InChI:

InChI=1/C14H10O8/c15-9(5-11(17)13(19)20)7-2-1-3-8(4-7)10(16)6-12(18)14(21)22/h1-5,17H,6H2,(H,19,20)(H,21,22)/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3482 kcal/mol

Physical Properties
Molecular Weight: 306.226 g/mol	logS: -2.37955	SlogP: 0.6223	Reactive groups: 1

Topological Properties
Globularity: 0.00568553	Sterimol/B1: 2.38612	Sterimol/B2: 2.56091	Sterimol/B3: 2.84322
Sterimol/B4: 6.80127	Sterimol/L: 17.6758

Surface and Volume Properties
Accessible surface: 509.735	Positive charged surface: 259.91	Negative charged surface: 249.825	Volume: 250.5
Hydrophobic surface: 188.268	Hydrophilic surface: 321.467

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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:

MMs03469569
PUBCHEM-ZINC05974011