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MMsINC code: MMs00102383

Type: Neutral
Formula: C₁₄H₁₈N₂O₆

SMILES:

O1CCCC1CNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C14H18N2O6/c1-20-12-6-10(11(16(18)19)7-13(12)21-2)14(17)15-8-9-4-3-5-22-9/h6-7,9H,3-5,8H2,1-2H3,(H,15,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5087 kcal/mol

Physical Properties
Molecular Weight: 310.306 g/mol	logS: -3.11702	SlogP: 1.5208	Reactive groups: 0

Topological Properties
Globularity: 0.0321571	Sterimol/B1: 2.54512	Sterimol/B2: 2.69486	Sterimol/B3: 3.86247
Sterimol/B4: 8.87593	Sterimol/L: 16.6598

Surface and Volume Properties
Accessible surface: 555.667	Positive charged surface: 401.461	Negative charged surface: 154.205	Volume: 274
Hydrophobic surface: 424.191	Hydrophilic surface: 131.476

Pharmacophoric Properties
Hydrogen bond donors: 1	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.