MMsINC Database Search


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MMsINC code: MMs01407582

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O(CC(=O)c1cc(n(CCOC)c1C)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H20N2O5/c1-12-10-14(13(2)18(12)8-9-23-3)16(20)11-24-17-7-5-4-6-15(17)19(21)22/h4-7,10H,8-9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6814 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -3.43139	SlogP: 3.18764	Reactive groups: 0

Topological Properties
Globularity: 0.0352209	Sterimol/B1: 2.28052	Sterimol/B2: 2.82928	Sterimol/B3: 4.08756
Sterimol/B4: 7.67912	Sterimol/L: 18.7275

Surface and Volume Properties
Accessible surface: 595.438	Positive charged surface: 366.744	Negative charged surface: 228.694	Volume: 314
Hydrophobic surface: 476.542	Hydrophilic surface: 118.896

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.