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MMsINC code: MMs03765638

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C(=O)C1CCCN(C1)C\C=C/c1ccccc1[N+](=O)[O-])CC

InChI:

InChI=1/C17H22N2O4/c1-2-23-17(20)15-9-6-12-18(13-15)11-5-8-14-7-3-4-10-16(14)19(21)22/h3-5,7-8,10,15H,2,6,9,11-13H2,1H3/b8-5-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0273 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.59662	SlogP: 2.8831	Reactive groups: 0

Topological Properties
Globularity: 0.0905353	Sterimol/B1: 3.37533	Sterimol/B2: 4.60106	Sterimol/B3: 4.61096
Sterimol/B4: 4.81284	Sterimol/L: 16.7372

Surface and Volume Properties
Accessible surface: 574.05	Positive charged surface: 368.409	Negative charged surface: 205.64	Volume: 308.5
Hydrophobic surface: 439.734	Hydrophilic surface: 134.316

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

MMs03765639
PUBCHEM-ZINC06492002