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MMsINC code: MMs00928820

Type: Neutral
Formula: C₁₅H₁₅NO₇

SMILES:

O1CC(O)C(O)C(O)C1n1cc(c2c1cccc2)C(=O)C(O)=O

InChI:

InChI=1/C15H15NO7/c17-10-6-23-14(13(20)12(10)19)16-5-8(11(18)15(21)22)7-3-1-2-4-9(7)16/h1-5,10,12-14,17,19-20H,6H2,(H,21,22)/t10-,12-,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.255 kcal/mol

Physical Properties
Molecular Weight: 321.285 g/mol	logS: -1.43413	SlogP: -0.3844	Reactive groups: 0

Topological Properties
Globularity: 0.0757788	Sterimol/B1: 3.01349	Sterimol/B2: 3.13638	Sterimol/B3: 3.83311
Sterimol/B4: 9.25284	Sterimol/L: 13.2959

Surface and Volume Properties
Accessible surface: 511.408	Positive charged surface: 320.006	Negative charged surface: 185.559	Volume: 272.25
Hydrophobic surface: 252.391	Hydrophilic surface: 259.017

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs00928821
CHEMDIV-ZINC04140835