MMsINC Database Search


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

MMsINC code: MMs01226682

Type: Ionized
Formula: C₁₃H₁₆NO₄-

SMILES:

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

InChI:

InChI=1/C13H17NO4/c1-9(2)12(13(16)17)14-11(15)8-18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4795 kcal/mol

Physical Properties
Molecular Weight: 250.274 g/mol	logS: -2.59487	SlogP: -0.0439	Reactive groups: 0

Topological Properties
Globularity: 0.0578441	Sterimol/B1: 2.31178	Sterimol/B2: 4.13851	Sterimol/B3: 4.17851
Sterimol/B4: 5.10155	Sterimol/L: 15.5776

Surface and Volume Properties
Accessible surface: 496.227	Positive charged surface: 280.809	Negative charged surface: 215.418	Volume: 244.75
Hydrophobic surface: 341.936	Hydrophilic surface: 154.291

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:

MMs01226681
ENAMINE-ZINC00195917