MMsINC Database Search


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

MMsINC code: MMs01896713

Type: Ionized
Formula: C₁₃H₁₁O₅-

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)CC(=O)C(=O)[O-]

InChI:

InChI=1/C13H12O5/c1-18-11-6-3-9(4-7-11)2-5-10(14)8-12(15)13(16)17/h2-7H,8H2,1H3,(H,16,17)/p-1/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4003 kcal/mol

Physical Properties
Molecular Weight: 247.226 g/mol	logS: -2.71555	SlogP: -0.0134	Reactive groups: 1

Topological Properties
Globularity: 0.0495565	Sterimol/B1: 2.43408	Sterimol/B2: 3.19812	Sterimol/B3: 3.67981
Sterimol/B4: 5.34577	Sterimol/L: 16.3406

Surface and Volume Properties
Accessible surface: 482.92	Positive charged surface: 258.752	Negative charged surface: 224.169	Volume: 227.875
Hydrophobic surface: 302.379	Hydrophilic surface: 180.541

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs01896705
IBS-ZINC04812997