MMsINC Database Search


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MMsINC code: MMs03268208

Type: Neutral
Formula: C₁₃H₁₄N₂O₆

SMILES:

O(C(=O)C)CCC/C(/[N+](=O)[O-])=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H14N2O6/c1-10(16)21-7-3-6-13(15(19)20)9-11-4-2-5-12(8-11)14(17)18/h2,4-5,8-9H,3,6-7H2,1H3/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5166 kcal/mol

Physical Properties
Molecular Weight: 294.263 g/mol	logS: -3.97997	SlogP: 2.5557	Reactive groups: 1

Topological Properties
Globularity: 0.0348804	Sterimol/B1: 2.70169	Sterimol/B2: 3.83198	Sterimol/B3: 3.87516
Sterimol/B4: 5.12347	Sterimol/L: 17.7848

Surface and Volume Properties
Accessible surface: 522.042	Positive charged surface: 256.866	Negative charged surface: 265.176	Volume: 256.125
Hydrophobic surface: 338.257	Hydrophilic surface: 183.785

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.