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MMsINC code: MMs01672341

Type: Ionized
Formula: C₁₆H₂₅N₂O₄+

SMILES:

O(CC(O)C[NH+](C)C1CCCCC1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H24N2O4/c1-17(13-6-3-2-4-7-13)11-15(19)12-22-16-9-5-8-14(10-16)18(20)21/h5,8-10,13,15,19H,2-4,6-7,11-12H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4197 kcal/mol

Physical Properties
Molecular Weight: 309.386 g/mol	logS: -3.36759	SlogP: 1.1819	Reactive groups: 0

Topological Properties
Globularity: 0.0468735	Sterimol/B1: 2.02477	Sterimol/B2: 2.51249	Sterimol/B3: 4.20049
Sterimol/B4: 7.52784	Sterimol/L: 17.7094

Surface and Volume Properties
Accessible surface: 573.678	Positive charged surface: 394.51	Negative charged surface: 179.168	Volume: 307.25
Hydrophobic surface: 437.119	Hydrophilic surface: 136.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01672340
ENAMINE-ZINC06552530