MMsINC Database Search


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

MMsINC code: MMs03340388

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

Oc1ccccc1\C=N\C(C(O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H15NO4/c18-13-9-5-4-8-12(13)10-17-14(16(20)21)15(19)11-6-2-1-3-7-11/h1-10,14-15,18-19H,(H,20,21)/p-1/b17-10+/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8331 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -2.94546	SlogP: 0.7587	Reactive groups: 0

Topological Properties
Globularity: 0.169917	Sterimol/B1: 2.48254	Sterimol/B2: 3.21524	Sterimol/B3: 4.41611
Sterimol/B4: 8.42329	Sterimol/L: 12.8635

Surface and Volume Properties
Accessible surface: 500.689	Positive charged surface: 263.474	Negative charged surface: 237.214	Volume: 264
Hydrophobic surface: 373.221	Hydrophilic surface: 127.468

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

search links for this molecule:

Parent related molecule:

MMs03340387
PUBCHEM-ZINC05666712