MMsINC Database Search


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MMsINC code: MMs00328636

Type: Ionized
Formula: C₁₆H₁₃N₂O₅-

SMILES:

O(C(=O)c1cccc(NC(=O)c2cccnc2C(=O)[O-])c1C)C

InChI:

InChI=1/C16H14N2O5/c1-9-10(16(22)23-2)5-3-7-12(9)18-14(19)11-6-4-8-17-13(11)15(20)21/h3-8H,1-2H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.186 kcal/mol

Physical Properties
Molecular Weight: 313.289 g/mol	logS: -3.0217	SlogP: 0.79242	Reactive groups: 0

Topological Properties
Globularity: 0.0478394	Sterimol/B1: 2.48091	Sterimol/B2: 2.96914	Sterimol/B3: 4.34738
Sterimol/B4: 6.72716	Sterimol/L: 16.5487

Surface and Volume Properties
Accessible surface: 524.939	Positive charged surface: 319.788	Negative charged surface: 205.151	Volume: 279.375
Hydrophobic surface: 385.846	Hydrophilic surface: 139.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00328635
ASINEX-ZINC04384050