MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02377269

Type: Neutral
Formula: C₁₃H₁₄N₂O₅

SMILES:

O(C(=O)CCNC(=O)C(C)=C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H14N2O5/c1-9(2)13(17)14-8-7-12(16)20-11-5-3-10(4-6-11)15(18)19/h3-6H,1,7-8H2,2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9259 kcal/mol

Physical Properties
Molecular Weight: 278.264 g/mol	logS: -3.08894	SlogP: 1.5826	Reactive groups: 0

Topological Properties
Globularity: 0.0363478	Sterimol/B1: 2.56667	Sterimol/B2: 3.00445	Sterimol/B3: 3.58509
Sterimol/B4: 4.53491	Sterimol/L: 18.3167

Surface and Volume Properties
Accessible surface: 525.48	Positive charged surface: 264.778	Negative charged surface: 260.702	Volume: 249.125
Hydrophobic surface: 330.49	Hydrophilic surface: 194.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.