MMsINC Database Search


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MMsINC code: MMs02458590

Type: Neutral
Formula: C₁₄H₁₈N₂O₆

SMILES:

O1C(C)C(O)C(O)C(O)C1N1CCc2c1cc([N+](=O)[O-])cc2

InChI:

InChI=1/C14H18N2O6/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/h2-3,6-7,11-14,17-19H,4-5H2,1H3/t7-,11+,12+,13+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.472 kcal/mol

Physical Properties
Molecular Weight: 310.306 g/mol	logS: -2.17819	SlogP: -0.21523	Reactive groups: 0

Topological Properties
Globularity: 0.0907206	Sterimol/B1: 3.30515	Sterimol/B2: 3.38238	Sterimol/B3: 3.7821
Sterimol/B4: 6.35675	Sterimol/L: 13.6739

Surface and Volume Properties
Accessible surface: 498.232	Positive charged surface: 310.012	Negative charged surface: 188.22	Volume: 270
Hydrophobic surface: 274.631	Hydrophilic surface: 223.601

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

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Ions/Tautomers related molecules: no related molecules available.