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MMsINC code: MMs02902181

Type: Ionized
Formula: C₁₄H₁₇N₂O₅-

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)[O-])C([NH3+])Cc1ccccc1

InChI:

InChI=1/C14H18N2O5/c15-10(8-9-4-2-1-3-5-9)13(19)16-11(14(20)21)6-7-12(17)18/h1-5,10-11H,6-8,15H2,(H,16,19)(H,17,18)(H,20,21)/p-1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.626 kcal/mol

Physical Properties
Molecular Weight: 293.299 g/mol	logS: -1.85572	SlogP: -3.39563	Reactive groups: 0

Topological Properties
Globularity: 0.0986723	Sterimol/B1: 3.44729	Sterimol/B2: 4.36681	Sterimol/B3: 4.96232
Sterimol/B4: 5.09369	Sterimol/L: 15.5971

Surface and Volume Properties
Accessible surface: 531.098	Positive charged surface: 288.524	Negative charged surface: 242.574	Volume: 271.5
Hydrophobic surface: 275.594	Hydrophilic surface: 255.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 1
Chiral centers: 2

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:

MMs02902180
PUBCHEM-ZINC02567233