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MMsINC code: MMs02865782

Type: Ionized
Formula: C₁₅H₁₇N₂O₅-

SMILES:

O=C(CCC(NC(=O)C)C(=O)[O-])c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H18N2O5/c1-9(18)16-12-5-3-11(4-6-12)14(20)8-7-13(15(21)22)17-10(2)19/h3-6,13H,7-8H2,1-2H3,(H,16,18)(H,17,19)(H,21,22)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9617 kcal/mol

Physical Properties
Molecular Weight: 305.31 g/mol	logS: -2.41915	SlogP: -0.1375	Reactive groups: 0

Topological Properties
Globularity: 0.0318729	Sterimol/B1: 3.16714	Sterimol/B2: 3.4863	Sterimol/B3: 4.3789
Sterimol/B4: 5.66132	Sterimol/L: 17.0725

Surface and Volume Properties
Accessible surface: 555.624	Positive charged surface: 308.556	Negative charged surface: 247.068	Volume: 283.625
Hydrophobic surface: 347.403	Hydrophilic surface: 208.221

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02865781
PUBCHEM-ZINC02048415