MMsINC Database Search


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

MMsINC code: MMs02544247

Type: Ionized
Formula: C₁₅H₁₂NO₅-

SMILES:

O(Cc1cc(ccc1)C(=O)[O-])c1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C15H13NO5/c1-10-5-6-14(13(7-10)16(19)20)21-9-11-3-2-4-12(8-11)15(17)18/h2-8H,9H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9584 kcal/mol

Physical Properties
Molecular Weight: 286.263 g/mol	logS: -4.69716	SlogP: 2.11212	Reactive groups: 0

Topological Properties
Globularity: 0.034638	Sterimol/B1: 3.04566	Sterimol/B2: 3.65253	Sterimol/B3: 3.82913
Sterimol/B4: 5.49074	Sterimol/L: 16.3129

Surface and Volume Properties
Accessible surface: 514.557	Positive charged surface: 226.125	Negative charged surface: 288.432	Volume: 257.75
Hydrophobic surface: 343.105	Hydrophilic surface: 171.452

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02544246
OAKWOOD-ZINC02521425