MMsINC Database Search


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MMsINC code: MMs00323268

Type: Ionized
Formula: C₁₃H₁₃N₂O₄-

SMILES:

O=C1Nc2c(N(C1)C(=O)CCCC(=O)[O-])cccc2

InChI:

InChI=1/C13H14N2O4/c16-11-8-15(12(17)6-3-7-13(18)19)10-5-2-1-4-9(10)14-11/h1-2,4-5H,3,6-8H2,(H,14,16)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4219 kcal/mol

Physical Properties
Molecular Weight: 261.257 g/mol	logS: -2.05381	SlogP: -0.1081	Reactive groups: 0

Topological Properties
Globularity: 0.0203151	Sterimol/B1: 2.41999	Sterimol/B2: 2.70885	Sterimol/B3: 3.38587
Sterimol/B4: 6.98086	Sterimol/L: 15.4735

Surface and Volume Properties
Accessible surface: 476.068	Positive charged surface: 269.4	Negative charged surface: 206.668	Volume: 235
Hydrophobic surface: 270.443	Hydrophilic surface: 205.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00323267
ASINEX-ZINC04298347