MMsINC Database Search


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

MMsINC code: MMs02847460

Type: Ionized
Formula: C₁₃H₁₃NO₆-2

SMILES:

O=C([O-])Cc1cc(ccc1CC(=O)[O-])CC([NH3+])C(=O)[O-]

InChI:

InChI=1/C13H15NO6/c14-10(13(19)20)4-7-1-2-8(5-11(15)16)9(3-7)6-12(17)18/h1-3,10H,4-6,14H2,(H,15,16)(H,17,18)(H,19,20)/p-2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4325 kcal/mol

Physical Properties
Molecular Weight: 279.248 g/mol	logS: -1.92581	SlogP: -4.82579	Reactive groups: 0

Topological Properties
Globularity: 0.147063	Sterimol/B1: 2.36354	Sterimol/B2: 3.78979	Sterimol/B3: 5.16038
Sterimol/B4: 6.97621	Sterimol/L: 12.4839

Surface and Volume Properties
Accessible surface: 475.004	Positive charged surface: 228.636	Negative charged surface: 246.367	Volume: 243.25
Hydrophobic surface: 172.678	Hydrophilic surface: 302.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 6	Basic groups: 1
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:

MMs02847459
PUBCHEM-ZINC02008107