MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02254478

Type: Ionized
Formula: C₁₅H₁₄N₂O₅-2

SMILES:

O=C(NC(C(C)c1c2c([nH]c1)cccc2)(C(=O)[O-])C(=O)[O-])C

InChI:

InChI=1/C15H16N2O5/c1-8(11-7-16-12-6-4-3-5-10(11)12)15(13(19)20,14(21)22)17-9(2)18/h3-8,16H,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7745 kcal/mol

Physical Properties
Molecular Weight: 302.286 g/mol	logS: -2.60409	SlogP: -1.3539	Reactive groups: 0

Topological Properties
Globularity: 0.131551	Sterimol/B1: 2.32707	Sterimol/B2: 3.16218	Sterimol/B3: 6.32135
Sterimol/B4: 6.37661	Sterimol/L: 14.0637

Surface and Volume Properties
Accessible surface: 490.026	Positive charged surface: 245.687	Negative charged surface: 241.719	Volume: 272.625
Hydrophobic surface: 295.051	Hydrophilic surface: 194.975

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

MMs02254477
NCID-ZINC01601573