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MMsINC code: MMs01377040

Type: Neutral
Formula: C₁₄H₁₄N₂O₆

SMILES:

O=C1N(CCC(=O)NC(C(O)=O)CO)C(=O)c2c1cccc2

InChI:

InChI=1/C14H14N2O6/c17-7-10(14(21)22)15-11(18)5-6-16-12(19)8-3-1-2-4-9(8)13(16)20/h1-4,10,17H,5-7H2,(H,15,18)(H,21,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2223 kcal/mol

Physical Properties
Molecular Weight: 306.274 g/mol	logS: -1.78252	SlogP: -0.7656	Reactive groups: 0

Topological Properties
Globularity: 0.0464702	Sterimol/B1: 2.90523	Sterimol/B2: 3.28526	Sterimol/B3: 4.11264
Sterimol/B4: 4.66774	Sterimol/L: 16.9124

Surface and Volume Properties
Accessible surface: 535.645	Positive charged surface: 318.834	Negative charged surface: 216.812	Volume: 263.75
Hydrophobic surface: 283.636	Hydrophilic surface: 252.009

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01377041
ENAMINE-ZINC03331517