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MMsINC code: MMs03037339

Type: Neutral
Formula: C₁₄H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C14H14N2O5/c1-8(12(19)15-7-6-11(17)18)16-13(20)9-4-2-3-5-10(9)14(16)21/h2-5,8H,6-7H2,1H3,(H,15,19)(H,17,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6933 kcal/mol

Physical Properties
Molecular Weight: 290.275 g/mol	logS: -2.31227	SlogP: 0.262	Reactive groups: 0

Topological Properties
Globularity: 0.0679608	Sterimol/B1: 2.28425	Sterimol/B2: 2.31197	Sterimol/B3: 4.95309
Sterimol/B4: 6.0262	Sterimol/L: 17.1462

Surface and Volume Properties
Accessible surface: 510.132	Positive charged surface: 295.137	Negative charged surface: 214.995	Volume: 257.125
Hydrophobic surface: 293.877	Hydrophilic surface: 216.255

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

MMs03037340
PUBCHEM-ZINC03667943