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MMsINC code: MMs02628520

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

OC(=O)C1CCCCC1C(=O)Nc1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C15H18N2O5/c1-9-12(7-4-8-13(9)17(21)22)16-14(18)10-5-2-3-6-11(10)15(19)20/h4,7-8,10-11H,2-3,5-6H2,1H3,(H,16,18)(H,19,20)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1807 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -3.62929	SlogP: 2.73272	Reactive groups: 0

Topological Properties
Globularity: 0.0375732	Sterimol/B1: 2.55394	Sterimol/B2: 2.63083	Sterimol/B3: 3.34115
Sterimol/B4: 7.33735	Sterimol/L: 15.1044

Surface and Volume Properties
Accessible surface: 505.064	Positive charged surface: 293.239	Negative charged surface: 211.825	Volume: 273.875
Hydrophobic surface: 334.86	Hydrophilic surface: 170.204

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02628521
PUBCHEM-ZINC00038645