MMsINC Database Search


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MMsINC code: MMs02510579

Type: Ionized
Formula: C₁₃H₁₅O₈-

SMILES:

O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1cc(ccc1O)C

InChI:

InChI=1/C13H16O8/c1-5-2-3-6(14)7(4-5)20-13-10(17)8(15)9(16)11(21-13)12(18)19/h2-4,8-11,13-17H,1H3,(H,18,19)/p-1/t8-,9+,10-,11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6306 kcal/mol

Physical Properties
Molecular Weight: 299.255 g/mol	logS: -1.36811	SlogP: -2.36308	Reactive groups: 0

Topological Properties
Globularity: 0.0674862	Sterimol/B1: 3.12409	Sterimol/B2: 3.25204	Sterimol/B3: 3.55943
Sterimol/B4: 7.17985	Sterimol/L: 12.9611

Surface and Volume Properties
Accessible surface: 480.397	Positive charged surface: 268.128	Negative charged surface: 212.269	Volume: 251.5
Hydrophobic surface: 255.693	Hydrophilic surface: 224.704

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 2	Basic groups: 0
Chiral centers: 5

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:

MMs02510578
NCID-ZINC05890527