MMsINC Database Search


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

MMsINC code: MMs03155208

Type: Ionized
Formula: C₁₁H₁₄NO₄-

SMILES:

o1cccc1CNC(=O)CC(CC(=O)[O-])C

InChI:

InChI=1/C11H15NO4/c1-8(6-11(14)15)5-10(13)12-7-9-3-2-4-16-9/h2-4,8H,5-7H2,1H3,(H,12,13)(H,14,15)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.37229 kcal/mol

Physical Properties
Molecular Weight: 224.236 g/mol	logS: -2.0197	SlogP: 0.3284	Reactive groups: 0

Topological Properties
Globularity: 0.072825	Sterimol/B1: 2.2744	Sterimol/B2: 2.45333	Sterimol/B3: 4.56386
Sterimol/B4: 5.00446	Sterimol/L: 15.1388

Surface and Volume Properties
Accessible surface: 457.986	Positive charged surface: 249.724	Negative charged surface: 208.262	Volume: 214.625
Hydrophobic surface: 290.37	Hydrophilic surface: 167.616

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

MMs03155207
PUBCHEM-ZINC04681256