MMsINC Database Search


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

MMsINC code: MMs03167809

Type: Ionized
Formula: C₁₄H₁₇N₂O₅-

SMILES:

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

InChI:

InChI=1/C14H18N2O5/c1-10(13(18)19)16-12(17)7-8-15-14(20)21-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,20)(H,16,17)(H,18,19)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0414 kcal/mol

Physical Properties
Molecular Weight: 293.299 g/mol	logS: -2.24582	SlogP: -0.1761	Reactive groups: 0

Topological Properties
Globularity: 0.0256794	Sterimol/B1: 2.48741	Sterimol/B2: 3.51604	Sterimol/B3: 3.8747
Sterimol/B4: 5.06678	Sterimol/L: 19.1297

Surface and Volume Properties
Accessible surface: 572.877	Positive charged surface: 339.694	Negative charged surface: 233.183	Volume: 276
Hydrophobic surface: 362.627	Hydrophilic surface: 210.25

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03167808
PUBCHEM-ZINC04762819