MMsINC Database Search


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

MMsINC code: MMs00838034

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

O(C(=O)c1ccccc1NC(=O)CCCC(O)=O)C

InChI:

InChI=1/C13H15NO5/c1-19-13(18)9-5-2-3-6-10(9)14-11(15)7-4-8-12(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3011 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -1.93015	SlogP: 1.6666	Reactive groups: 0

Topological Properties
Globularity: 0.0255954	Sterimol/B1: 1.969	Sterimol/B2: 2.51997	Sterimol/B3: 3.31054
Sterimol/B4: 8.723	Sterimol/L: 15.7799

Surface and Volume Properties
Accessible surface: 510.546	Positive charged surface: 348.446	Negative charged surface: 162.1	Volume: 243
Hydrophobic surface: 347.012	Hydrophilic surface: 163.534

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

Ions/Tautomers related molecules

MMs00838035
CHEMDIV-ZINC00197596