MMsINC Database Search


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

MMsINC code: MMs00004210

Type: Ionized
Formula: C₉H₈NO₄-

SMILES:

OC(NC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1481 kcal/mol

Physical Properties
Molecular Weight: 194.166 g/mol	logS: -1.46549	SlogP: -1.5153	Reactive groups: 0

Topological Properties
Globularity: 0.0593508	Sterimol/B1: 3.24007	Sterimol/B2: 3.45533	Sterimol/B3: 3.91605
Sterimol/B4: 4.39198	Sterimol/L: 12.3751

Surface and Volume Properties
Accessible surface: 373.755	Positive charged surface: 176.633	Negative charged surface: 197.122	Volume: 172.375
Hydrophobic surface: 201.789	Hydrophilic surface: 171.966

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

MMs00004209
ACROSORGANICS-ZINC00119971