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MMsINC code: MMs02628518

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2379 kcal/mol

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

Topological Properties
Globularity: 0.0970495	Sterimol/B1: 2.4475	Sterimol/B2: 2.61183	Sterimol/B3: 4.60063
Sterimol/B4: 6.57756	Sterimol/L: 15.2804

Surface and Volume Properties
Accessible surface: 514.005	Positive charged surface: 298.167	Negative charged surface: 215.838	Volume: 272
Hydrophobic surface: 347.951	Hydrophilic surface: 166.054

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

MMs02628519
PUBCHEM-ZINC00038644