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MMsINC code: MMs03172076

Type: Ionized
Formula: C₁₅H₁₉N₂O₅-

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C15H20N2O5/c1-10(2)13(14(19)20)17-12(18)8-16-15(21)22-9-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7216 kcal/mol

Physical Properties
Molecular Weight: 307.326 g/mol	logS: -2.76744	SlogP: 0.0699	Reactive groups: 0

Topological Properties
Globularity: 0.0591668	Sterimol/B1: 2.09936	Sterimol/B2: 3.90884	Sterimol/B3: 4.77615
Sterimol/B4: 5.13828	Sterimol/L: 17.5916

Surface and Volume Properties
Accessible surface: 582.283	Positive charged surface: 346.13	Negative charged surface: 236.154	Volume: 292
Hydrophobic surface: 362.555	Hydrophilic surface: 219.728

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

search links for this molecule:

Parent related molecule:

MMs03172075
PUBCHEM-ZINC04794523