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MMsINC code: MMs00017826

Type: Neutral
Formula: C₁₄H₁₅NO₇

SMILES:

O1C(C(O)=O)C(O)C(O)C(O)C1Oc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7086 kcal/mol

Physical Properties
Molecular Weight: 309.274 g/mol	logS: -1.28559	SlogP: -0.5611	Reactive groups: 0

Topological Properties
Globularity: 0.0575965	Sterimol/B1: 2.47718	Sterimol/B2: 3.70333	Sterimol/B3: 3.89434
Sterimol/B4: 6.02186	Sterimol/L: 14.8622

Surface and Volume Properties
Accessible surface: 511.295	Positive charged surface: 303.858	Negative charged surface: 201.594	Volume: 260.875
Hydrophobic surface: 255.82	Hydrophilic surface: 255.475

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs00017827
ACROSORGANICS-ZINC04282222