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MMsINC code: MMs01879617

Type: Ionized
Formula: C₁₂H₁₃NO₄-2

SMILES:

O=C([O-])c1cc(ncc1)CCCCCC(=O)[O-]

InChI:

InChI=1/C12H15NO4/c14-11(15)5-3-1-2-4-10-8-9(12(16)17)6-7-13-10/h6-8H,1-5H2,(H,14,15)(H,16,17)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2254 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -1.60151	SlogP: -0.70213	Reactive groups: 0

Topological Properties
Globularity: 0.0578149	Sterimol/B1: 3.16434	Sterimol/B2: 3.57536	Sterimol/B3: 3.95579
Sterimol/B4: 5.28093	Sterimol/L: 16.1034

Surface and Volume Properties
Accessible surface: 468.8	Positive charged surface: 267.942	Negative charged surface: 200.858	Volume: 222.125
Hydrophobic surface: 269.183	Hydrophilic surface: 199.617

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01879616
IBS-ZINC04085485