MMsINC Database Search


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

MMsINC code: MMs00482473

Type: Ionized
Formula: C₁₃H₁₆NO₄-

SMILES:

O(Cc1ccccc1)C(=O)NC(CCC)C(=O)[O-]

InChI:

InChI=1/C13H17NO4/c1-2-6-11(12(15)16)14-13(17)18-9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,17)(H,15,16)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4899 kcal/mol

Physical Properties
Molecular Weight: 250.274 g/mol	logS: -2.90832	SlogP: 1.0978	Reactive groups: 0

Topological Properties
Globularity: 0.0797689	Sterimol/B1: 2.3781	Sterimol/B2: 3.50454	Sterimol/B3: 3.73997
Sterimol/B4: 7.08055	Sterimol/L: 14.9691

Surface and Volume Properties
Accessible surface: 501.485	Positive charged surface: 295.709	Negative charged surface: 205.777	Volume: 243.875
Hydrophobic surface: 345.487	Hydrophilic surface: 155.998

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:

MMs00482472
BACHEM-ZINC01638000