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MMsINC code: MMs00528714

Type: Neutral
Formula: C₁₂H₁₅NO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5177 kcal/mol

Physical Properties
Molecular Weight: 253.254 g/mol	logS: -0.70586	SlogP: 1.148	Reactive groups: 0

Topological Properties
Globularity: 0.215221	Sterimol/B1: 2.5053	Sterimol/B2: 3.45198	Sterimol/B3: 5.68718
Sterimol/B4: 6.53557	Sterimol/L: 13.9061

Surface and Volume Properties
Accessible surface: 463.887	Positive charged surface: 284.394	Negative charged surface: 179.493	Volume: 233
Hydrophobic surface: 223.31	Hydrophilic surface: 240.577

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00528715
CHEMBLOCK-ZINC01750818