MMsINC Database Search


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

MMsINC code: MMs02675759

Type: Ionized
Formula: C₁₃H₈NO₃-

SMILES:

O=C(c1cnccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H9NO3/c15-12(9-4-2-1-3-5-9)11-8-14-7-6-10(11)13(16)17/h1-8H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3109 kcal/mol

Physical Properties
Molecular Weight: 226.211 g/mol	logS: -2.4294	SlogP: 0.6761	Reactive groups: 0

Topological Properties
Globularity: 0.146687	Sterimol/B1: 2.75106	Sterimol/B2: 3.64549	Sterimol/B3: 4.78245
Sterimol/B4: 4.97786	Sterimol/L: 12.3904

Surface and Volume Properties
Accessible surface: 412.279	Positive charged surface: 216.293	Negative charged surface: 195.986	Volume: 207.625
Hydrophobic surface: 294.225	Hydrophilic surface: 118.054

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02675758
PUBCHEM-ZINC00401320