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MMsINC code: MMs03296749

Type: Neutral
Formula: C₁₄H₁₄N₂O₅

SMILES:

O=C1NC(C(C(OC)=O)=C(N1)C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H14N2O5/c1-7-10(13(19)21-2)11(16-14(20)15-7)8-3-5-9(6-4-8)12(17)18/h3-6,11H,1-2H3,(H,17,18)(H2,15,16,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3341 kcal/mol

Physical Properties
Molecular Weight: 290.275 g/mol	logS: -2.48696	SlogP: 1.2812	Reactive groups: 0

Topological Properties
Globularity: 0.170244	Sterimol/B1: 2.1658	Sterimol/B2: 5.02963	Sterimol/B3: 5.3185
Sterimol/B4: 5.6847	Sterimol/L: 13.087

Surface and Volume Properties
Accessible surface: 489.354	Positive charged surface: 315.101	Negative charged surface: 174.253	Volume: 255.5
Hydrophobic surface: 274.729	Hydrophilic surface: 214.625

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03296750
PUBCHEM-ZINC05523456