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MMsINC code: MMs01912824

Type: Ionized
Formula: C₁₃H₁₅N₂O₆-

SMILES:

Oc1ccc([N+](=O)[O-])cc1NC(=O)CCC(CC)C(=O)[O-]

InChI:

InChI=1/C13H16N2O6/c1-2-8(13(18)19)3-6-12(17)14-10-7-9(15(20)21)4-5-11(10)16/h4-5,7-8,16H,2-3,6H2,1H3,(H,14,17)(H,18,19)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3874 kcal/mol

Physical Properties
Molecular Weight: 295.271 g/mol	logS: -2.95414	SlogP: 0.7952	Reactive groups: 0

Topological Properties
Globularity: 0.0266666	Sterimol/B1: 2.41021	Sterimol/B2: 4.4633	Sterimol/B3: 4.81532
Sterimol/B4: 4.88341	Sterimol/L: 16.6311

Surface and Volume Properties
Accessible surface: 522.536	Positive charged surface: 264.179	Negative charged surface: 258.357	Volume: 259.875
Hydrophobic surface: 268.409	Hydrophilic surface: 254.127

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01912823
IBS-ZINC05024768