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MMsINC code: MMs00822725

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O(C(=O)C1N(CCCC1)Cc1cc([N+](=O)[O-])ccc1)CC

InChI:

InChI=1/C15H20N2O4/c1-2-21-15(18)14-8-3-4-9-16(14)11-12-6-5-7-13(10-12)17(19)20/h5-7,10,14H,2-4,8-9,11H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.635 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -3.53609	SlogP: 2.7788	Reactive groups: 0

Topological Properties
Globularity: 0.121365	Sterimol/B1: 2.93782	Sterimol/B2: 2.9471	Sterimol/B3: 4.41546
Sterimol/B4: 7.95897	Sterimol/L: 14.3644

Surface and Volume Properties
Accessible surface: 536.935	Positive charged surface: 337.93	Negative charged surface: 199.005	Volume: 279.25
Hydrophobic surface: 404.688	Hydrophilic surface: 132.247

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

MMs00822726
CHEMBRIDGE-ZINC04990311