MMsINC Database Search


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

MMsINC code: MMs00317353

Type: Ionized
Formula: C₁₂H₁₂NO₄-

SMILES:

O1CCCC1C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C12H13NO4/c14-11(10-6-3-7-17-10)13-9-5-2-1-4-8(9)12(15)16/h1-2,4-5,10H,3,6-7H2,(H,13,14)(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.104 kcal/mol

Physical Properties
Molecular Weight: 234.231 g/mol	logS: -2.51184	SlogP: 0.1676	Reactive groups: 0

Topological Properties
Globularity: 0.0534691	Sterimol/B1: 2.9308	Sterimol/B2: 3.37326	Sterimol/B3: 3.55172
Sterimol/B4: 5.80099	Sterimol/L: 13.3813

Surface and Volume Properties
Accessible surface: 431.444	Positive charged surface: 254.919	Negative charged surface: 176.526	Volume: 213.25
Hydrophobic surface: 311.271	Hydrophilic surface: 120.173

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00317352
ASINEX-ZINC04197178