MMsINC Database Search


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

MMsINC code: MMs02276525

Type: Neutral
Formula: C₁₄H₁₆N₂O₆

SMILES:

O1C(C)C(O)C(O)C(O)C1n1c2cc([N+](=O)[O-])ccc2cc1

InChI:

InChI=1/C14H16N2O6/c1-7-11(17)12(18)13(19)14(22-7)15-5-4-8-2-3-9(16(20)21)6-10(8)15/h2-7,11-14,17-19H,1H3/t7-,11-,12+,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7021 kcal/mol

Physical Properties
Molecular Weight: 308.29 g/mol	logS: -2.25082	SlogP: 0.645	Reactive groups: 0

Topological Properties
Globularity: 0.099912	Sterimol/B1: 2.3061	Sterimol/B2: 3.59164	Sterimol/B3: 4.69162
Sterimol/B4: 6.28738	Sterimol/L: 14.0259

Surface and Volume Properties
Accessible surface: 505.788	Positive charged surface: 279.53	Negative charged surface: 220.576	Volume: 266.125
Hydrophobic surface: 272.026	Hydrophilic surface: 233.762

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.