MMsINC Database Search


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MMsINC code: MMs01299743

Type: Ionized
Formula: C₁₄H₇O₇-

SMILES:

o1c(ccc1C(=O)[O-])C1=COc2c(C1=O)c(O)cc(O)c2

InChI:

InChI=1/C14H8O7/c15-6-3-8(16)12-11(4-6)20-5-7(13(12)17)9-1-2-10(21-9)14(18)19/h1-5,15-16H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9152 kcal/mol

Physical Properties
Molecular Weight: 287.203 g/mol	logS: -3.66972	SlogP: 0.6705	Reactive groups: 1

Topological Properties
Globularity: 0.0136066	Sterimol/B1: 2.097	Sterimol/B2: 2.82304	Sterimol/B3: 3.3902
Sterimol/B4: 5.7663	Sterimol/L: 15.7066

Surface and Volume Properties
Accessible surface: 461.611	Positive charged surface: 207.219	Negative charged surface: 254.392	Volume: 230
Hydrophobic surface: 249.167	Hydrophilic surface: 212.444

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01299742
ENAMINE-ZINC03187074