MMsINC Database Search


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

MMsINC code: MMs00128242

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.46421 kcal/mol

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

Topological Properties
Globularity: 0.109446	Sterimol/B1: 2.84659	Sterimol/B2: 3.17002	Sterimol/B3: 3.95588
Sterimol/B4: 6.19006	Sterimol/L: 13.1399

Surface and Volume Properties
Accessible surface: 457.409	Positive charged surface: 278.21	Negative charged surface: 179.2	Volume: 235.75
Hydrophobic surface: 331.854	Hydrophilic surface: 125.555

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:

MMs00128241
ASINEX-ZINC00398289