MMsINC Database Search


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MMsINC code: MMs00824150

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O1CCc2c(cccc2)C1CNCC(O)COc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H22N2O5/c22-15(13-26-18-8-4-3-7-17(18)21(23)24)11-20-12-19-16-6-2-1-5-14(16)9-10-25-19/h1-8,15,19-20,22H,9-13H2/t15-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.057 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -3.8843	SlogP: 2.33357	Reactive groups: 0

Topological Properties
Globularity: 0.0269001	Sterimol/B1: 3.02323	Sterimol/B2: 3.38273	Sterimol/B3: 3.75273
Sterimol/B4: 6.73294	Sterimol/L: 19.2817

Surface and Volume Properties
Accessible surface: 637.764	Positive charged surface: 392.118	Negative charged surface: 245.646	Volume: 337.75
Hydrophobic surface: 502.962	Hydrophilic surface: 134.802

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.