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MMsINC code: MMs03633269

Type: Ionized
Formula: C₁₈H₁₇N₂O₄-

SMILES:

O=C(NC(CCC(=O)N)C(=O)[O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H18N2O4/c19-16(21)11-10-15(18(23)24)20-17(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H2,19,21)(H,20,22)(H,23,24)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1628 kcal/mol

Physical Properties
Molecular Weight: 325.344 g/mol	logS: -4.57593	SlogP: 0.4674	Reactive groups: 0

Topological Properties
Globularity: 0.0596162	Sterimol/B1: 3.15011	Sterimol/B2: 4.64594	Sterimol/B3: 4.74751
Sterimol/B4: 5.65096	Sterimol/L: 17.2308

Surface and Volume Properties
Accessible surface: 589.392	Positive charged surface: 318.729	Negative charged surface: 265.156	Volume: 307.625
Hydrophobic surface: 365.827	Hydrophilic surface: 223.565

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03633268
PUBCHEM-ZINC06242579