MMsINC Database Search


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MMsINC code: MMs00758982

Type: Neutral
Formula: C₁₃H₁₈O₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1ccccc1OC

InChI:

InChI=1/C13H18O7/c1-18-7-4-2-3-5-8(7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10+,11+,12+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.778 kcal/mol

Physical Properties
Molecular Weight: 286.28 g/mol	logS: -0.84769	SlogP: -1.1261	Reactive groups: 0

Topological Properties
Globularity: 0.216725	Sterimol/B1: 2.45425	Sterimol/B2: 2.69427	Sterimol/B3: 5.38683
Sterimol/B4: 7.35017	Sterimol/L: 12.1663

Surface and Volume Properties
Accessible surface: 496.651	Positive charged surface: 384.589	Negative charged surface: 112.062	Volume: 253.875
Hydrophobic surface: 317.892	Hydrophilic surface: 178.759

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.