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MMsINC code: MMs02888887

Type: Ionized
Formula: C₁₂H₁₃NO₅-2

SMILES:

Oc1ccc(N(CCC(=O)[O-])CCC(=O)[O-])cc1

InChI:

InChI=1/C12H15NO5/c14-10-3-1-9(2-4-10)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)=24.1552 kcal/mol

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

Topological Properties
Globularity: 0.0927099	Sterimol/B1: 2.53056	Sterimol/B2: 3.2785	Sterimol/B3: 4.8514
Sterimol/B4: 7.71579	Sterimol/L: 12.1823

Surface and Volume Properties
Accessible surface: 456.307	Positive charged surface: 227.691	Negative charged surface: 228.616	Volume: 225.875
Hydrophobic surface: 212.956	Hydrophilic surface: 243.351

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:

MMs02888886
PUBCHEM-ZINC02477871