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MMsINC code: MMs02305975

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)CC(NCCCCC)(C)C

InChI:

InChI=1/C16H24N2O4/c1-4-5-6-11-17-16(2,3)12-22-15(19)13-7-9-14(10-8-13)18(20)21/h7-10,17H,4-6,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6385 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -4.53762	SlogP: 3.31	Reactive groups: 0

Topological Properties
Globularity: 0.0249105	Sterimol/B1: 3.55866	Sterimol/B2: 3.61727	Sterimol/B3: 3.62916
Sterimol/B4: 4.84379	Sterimol/L: 21.3218

Surface and Volume Properties
Accessible surface: 597.547	Positive charged surface: 355.595	Negative charged surface: 241.952	Volume: 307.5
Hydrophobic surface: 408.721	Hydrophilic surface: 188.826

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

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

MMs02305976
NCID-ZINC01669879