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MMsINC code: MMs02990822

Type: Ionized
Formula: C₁₄H₁₆N₃O₆-

SMILES:

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

InChI:

InChI=1/C14H17N3O6/c15-11(18)6-10(13(21)16-7-12(19)20)17-14(22)23-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,15,18)(H,16,21)(H,17,22)(H,19,20)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0131 kcal/mol

Physical Properties
Molecular Weight: 322.297 g/mol	logS: -2.19717	SlogP: -1.7107	Reactive groups: 0

Topological Properties
Globularity: 0.0564289	Sterimol/B1: 3.1712	Sterimol/B2: 3.95281	Sterimol/B3: 4.24281
Sterimol/B4: 6.04208	Sterimol/L: 17.5109

Surface and Volume Properties
Accessible surface: 577.489	Positive charged surface: 337.713	Negative charged surface: 239.776	Volume: 284.875
Hydrophobic surface: 301.658	Hydrophilic surface: 275.831

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02990821
PUBCHEM-ZINC03079640