MMsINC Database Search


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

MMsINC code: MMs00128236

Type: Ionized
Formula: C₁₃H₁₆NO₄-

SMILES:

o1cccc1CNC(=O)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C13H17NO4/c15-12(14-8-9-4-3-7-18-9)10-5-1-2-6-11(10)13(16)17/h3-4,7,10-11H,1-2,5-6,8H2,(H,14,15)(H,16,17)/p-1/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.48662 kcal/mol

Physical Properties
Molecular Weight: 250.274 g/mol	logS: -2.63465	SlogP: 0.7185	Reactive groups: 0

Topological Properties
Globularity: 0.0843547	Sterimol/B1: 2.8531	Sterimol/B2: 3.91287	Sterimol/B3: 4.48264
Sterimol/B4: 4.88002	Sterimol/L: 13.8139

Surface and Volume Properties
Accessible surface: 469.729	Positive charged surface: 280.211	Negative charged surface: 189.518	Volume: 238
Hydrophobic surface: 352.654	Hydrophilic surface: 117.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00128235
ASINEX-ZINC00398286