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MMsINC code: MMs01602792

Type: Neutral
Formula: C₁₂H₁₁NO₅

SMILES:

O=C1N(C(C(O)C)C(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C12H11NO5/c1-6(14)9(12(17)18)13-10(15)7-4-2-3-5-8(7)11(13)16/h2-6,9,14H,1H3,(H,17,18)/t6-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8022 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -2.05524	SlogP: 0.1166	Reactive groups: 0

Topological Properties
Globularity: 0.175414	Sterimol/B1: 2.19624	Sterimol/B2: 2.41992	Sterimol/B3: 4.66285
Sterimol/B4: 5.85557	Sterimol/L: 12.1278

Surface and Volume Properties
Accessible surface: 418.798	Positive charged surface: 229.808	Negative charged surface: 188.99	Volume: 214.5
Hydrophobic surface: 236.245	Hydrophilic surface: 182.553

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01602793
ENAMINE-ZINC05257628