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MMsINC code: MMs02394465

Type: Neutral
Formula: C₁₇H₁₉NO₆

SMILES:

O=C(C(C(\C(=C(\O)/C)\C(=O)C)c1cc([N+](=O)[O-])ccc1)C(=O)C)C

InChI:

InChI=1/C17H19NO6/c1-9(19)15(10(2)20)17(16(11(3)21)12(4)22)13-6-5-7-14(8-13)18(23)24/h5-8,15,17,21H,1-4H3/b16-11-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0275 kcal/mol

Physical Properties
Molecular Weight: 333.34 g/mol	logS: -3.05416	SlogP: 2.8936	Reactive groups: 1

Topological Properties
Globularity: 0.329996	Sterimol/B1: 2.30841	Sterimol/B2: 4.36948	Sterimol/B3: 4.53603
Sterimol/B4: 9.40613	Sterimol/L: 13.297

Surface and Volume Properties
Accessible surface: 535.82	Positive charged surface: 276.844	Negative charged surface: 258.975	Volume: 305.75
Hydrophobic surface: 356.096	Hydrophilic surface: 179.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02394467
NCID-ZINC04705826