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MMsINC code: MMs00785063

Type: Neutral
Formula: C₁₅H₁₆N₂O₅

SMILES:

OC(=O)C1CC=C(CC1C(=O)Nc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C15H16N2O5/c1-9-2-7-12(15(19)20)13(8-9)14(18)16-10-3-5-11(6-4-10)17(21)22/h2-6,12-13H,7-8H2,1H3,(H,16,18)(H,19,20)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7308 kcal/mol

Physical Properties
Molecular Weight: 304.302 g/mol	logS: -2.6349	SlogP: 2.5904	Reactive groups: 0

Topological Properties
Globularity: 0.0663239	Sterimol/B1: 2.23106	Sterimol/B2: 2.93928	Sterimol/B3: 3.99714
Sterimol/B4: 8.32841	Sterimol/L: 15.8122

Surface and Volume Properties
Accessible surface: 521.479	Positive charged surface: 283.79	Negative charged surface: 237.688	Volume: 268.75
Hydrophobic surface: 321.936	Hydrophilic surface: 199.543

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

MMs00785064
CHEMBRIDGE-ZINC04755551