MMsINC Database Search


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MMsINC code: MMs00323267

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1616 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -1.79336	SlogP: 1.2266	Reactive groups: 0

Topological Properties
Globularity: 0.0294979	Sterimol/B1: 2.49201	Sterimol/B2: 3.2679	Sterimol/B3: 3.34785
Sterimol/B4: 6.98547	Sterimol/L: 15.4806

Surface and Volume Properties
Accessible surface: 477.985	Positive charged surface: 295.04	Negative charged surface: 182.945	Volume: 235.75
Hydrophobic surface: 275.683	Hydrophilic surface: 202.302

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00323268
ASINEX-ZINC04298347