MMsINC Database Search


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

MMsINC code: MMs03322655

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

O(C(=O)CCC(NC(=O)c1ccccc1)C(O)=O)C

InChI:

InChI=1/C13H15NO5/c1-19-11(15)8-7-10(13(17)18)14-12(16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5877 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -2.01871	SlogP: 0.8228	Reactive groups: 1

Topological Properties
Globularity: 0.0736563	Sterimol/B1: 2.389	Sterimol/B2: 3.03508	Sterimol/B3: 3.58706
Sterimol/B4: 8.54604	Sterimol/L: 14.8758

Surface and Volume Properties
Accessible surface: 505.224	Positive charged surface: 314.36	Negative charged surface: 190.864	Volume: 243.125
Hydrophobic surface: 343.094	Hydrophilic surface: 162.13

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

Ions/Tautomers related molecules

MMs03322656
PUBCHEM-ZINC05605603