MMsINC Database Search


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

MMsINC code: MMs01528733

Type: Ionized
Formula: C₁₃H₁₆NO₄-

SMILES:

O(C)c1ccccc1C(=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C13H17NO4/c1-8(2)11(13(16)17)14-12(15)9-6-4-5-7-10(9)18-3/h4-8,11H,1-3H3,(H,14,15)(H,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3452 kcal/mol

Physical Properties
Molecular Weight: 250.274 g/mol	logS: -2.56843	SlogP: 0.1995	Reactive groups: 0

Topological Properties
Globularity: 0.10147	Sterimol/B1: 2.48664	Sterimol/B2: 3.69136	Sterimol/B3: 5.22758
Sterimol/B4: 6.22216	Sterimol/L: 12.7951

Surface and Volume Properties
Accessible surface: 473.124	Positive charged surface: 290.492	Negative charged surface: 182.632	Volume: 240.625
Hydrophobic surface: 328.236	Hydrophilic surface: 144.888

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:

MMs01528732
ENAMINE-ZINC03887585