MMsINC Database Search


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MMsINC code: MMs00292690

Type: Neutral
Formula: C₁₂H₁₇NO₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1Nc1cc(O)ccc1

InChI:

InChI=1/C12H17NO6/c14-5-8-9(16)10(17)11(18)12(19-8)13-6-2-1-3-7(15)4-6/h1-4,8-18H,5H2/t8-,9+,10+,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.134 kcal/mol

Physical Properties
Molecular Weight: 271.269 g/mol	logS: -0.18144	SlogP: -1.396	Reactive groups: 0

Topological Properties
Globularity: 0.180239	Sterimol/B1: 2.48475	Sterimol/B2: 4.91999	Sterimol/B3: 5.11641
Sterimol/B4: 5.28317	Sterimol/L: 12.9108

Surface and Volume Properties
Accessible surface: 480.492	Positive charged surface: 335.898	Negative charged surface: 144.594	Volume: 237.875
Hydrophobic surface: 250.638	Hydrophilic surface: 229.854

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.