MMsINC Database Search


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MMsINC code: MMs00284325

Type: Neutral
Formula: C₁₂H₁₄N₂O₆

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)C(=O)NCCCC(O)=O

InChI:

InChI=1/C12H14N2O6/c15-11(16)2-1-7-13-12(17)20-8-9-3-5-10(6-4-9)14(18)19/h3-6H,1-2,7-8H2,(H,13,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6228 kcal/mol

Physical Properties
Molecular Weight: 282.252 g/mol	logS: -2.47759	SlogP: 1.9522	Reactive groups: 0

Topological Properties
Globularity: 0.0442711	Sterimol/B1: 2.42061	Sterimol/B2: 3.56925	Sterimol/B3: 4.27366
Sterimol/B4: 4.81491	Sterimol/L: 18.7636

Surface and Volume Properties
Accessible surface: 529.303	Positive charged surface: 297.178	Negative charged surface: 232.125	Volume: 244.375
Hydrophobic surface: 276.713	Hydrophilic surface: 252.59

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00284326
ASINEX-ZINC03057418