MMsINC Database Search


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MMsINC code: MMs02254423

Type: Neutral
Formula: C₉H₉NO₅

SMILES:

O(C(=O)c1ccc([n+]([O-])c1)C(OC)=O)C

InChI:

InChI=1/C9H9NO5/c1-14-8(11)6-3-4-7(9(12)15-2)10(13)5-6/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6947 kcal/mol

Physical Properties
Molecular Weight: 211.173 g/mol	logS: -1.37641	SlogP: -0.1068	Reactive groups: 0

Topological Properties
Globularity: 0.0107598	Sterimol/B1: 2.37498	Sterimol/B2: 2.37591	Sterimol/B3: 2.9977
Sterimol/B4: 4.83044	Sterimol/L: 13.8262

Surface and Volume Properties
Accessible surface: 404.96	Positive charged surface: 268.867	Negative charged surface: 136.093	Volume: 181.125
Hydrophobic surface: 296.41	Hydrophilic surface: 108.55

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

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.