MMsINC Database Search


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

MMsINC code: MMs00528715

Type: Ionized
Formula: C₁₂H₁₃NO₅-2

SMILES:

Oc1ccccc1N(CCC(=O)[O-])CCC(=O)[O-]

InChI:

InChI=1/C12H15NO5/c14-10-4-2-1-3-9(10)13(7-5-11(15)16)8-6-12(17)18/h1-4,14H,5-8H2,(H,15,16)(H,17,18)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2043 kcal/mol

Physical Properties
Molecular Weight: 251.238 g/mol	logS: -1.22676	SlogP: -1.5214	Reactive groups: 0

Topological Properties
Globularity: 0.316642	Sterimol/B1: 2.43789	Sterimol/B2: 5.34465	Sterimol/B3: 5.39451
Sterimol/B4: 7.29222	Sterimol/L: 11.0669

Surface and Volume Properties
Accessible surface: 452.595	Positive charged surface: 222.192	Negative charged surface: 230.402	Volume: 227.375
Hydrophobic surface: 232.748	Hydrophilic surface: 219.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00528714
CHEMBLOCK-ZINC01750818