MMsINC Database Search


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MMsINC code: MMs01289894

Type: Neutral
Formula: C₁₃H₁₄N₂O₆

SMILES:

O1CCOC=C1C(=O)NCC(O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H14N2O6/c16-11(9-1-3-10(4-2-9)15(18)19)7-14-13(17)12-8-20-5-6-21-12/h1-4,8,11,16H,5-7H2,(H,14,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7825 kcal/mol

Physical Properties
Molecular Weight: 294.263 g/mol	logS: -2.64738	SlogP: 0.7281	Reactive groups: 0

Topological Properties
Globularity: 0.0456881	Sterimol/B1: 2.41866	Sterimol/B2: 2.51968	Sterimol/B3: 4.45316
Sterimol/B4: 4.59121	Sterimol/L: 17.6754

Surface and Volume Properties
Accessible surface: 520.917	Positive charged surface: 286.198	Negative charged surface: 234.718	Volume: 251.75
Hydrophobic surface: 329.211	Hydrophilic surface: 191.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.