MMsINC Database Search


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MMsINC code: MMs00482830

Type: Neutral
Formula: C₁₃H₁₇NO₇

SMILES:

O(CCCC(O)=O)c1cc([N+](=O)[O-])c(cc1OC)C(O)C

InChI:

InChI=1/C13H17NO7/c1-8(15)9-6-11(20-2)12(7-10(9)14(18)19)21-5-3-4-13(16)17/h6-8,15H,3-5H2,1-2H3,(H,16,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0376 kcal/mol

Physical Properties
Molecular Weight: 299.279 g/mol	logS: -2.45363	SlogP: 1.9958	Reactive groups: 0

Topological Properties
Globularity: 0.0302659	Sterimol/B1: 2.18507	Sterimol/B2: 3.61491	Sterimol/B3: 4.16393
Sterimol/B4: 7.35927	Sterimol/L: 16.5029

Surface and Volume Properties
Accessible surface: 534.092	Positive charged surface: 348.448	Negative charged surface: 185.644	Volume: 263.5
Hydrophobic surface: 293.668	Hydrophilic surface: 240.424

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00482831
BACHEM-ZINC02244334