MMsINC Database Search


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MMsINC code: MMs03683442

Type: Neutral
Formula: C₁₆H₁₉NO₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1On1cc(c2c1cccc2)C(=O)C

InChI:

InChI=1/C16H19NO7/c1-8(19)10-6-17(11-5-3-2-4-9(10)11)24-16-15(22)14(21)13(20)12(7-18)23-16/h2-6,12-16,18,20-22H,7H2,1H3/t12-,13+,14+,15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3455 kcal/mol

Physical Properties
Molecular Weight: 337.328 g/mol	logS: -1.37589	SlogP: -0.9276	Reactive groups: 0

Topological Properties
Globularity: 0.110559	Sterimol/B1: 2.39403	Sterimol/B2: 2.41302	Sterimol/B3: 5.06615
Sterimol/B4: 8.41904	Sterimol/L: 14.2078

Surface and Volume Properties
Accessible surface: 545.448	Positive charged surface: 347.515	Negative charged surface: 192.63	Volume: 299.125
Hydrophobic surface: 335.615	Hydrophilic surface: 209.833

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.