MMsINC Database Search


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MMsINC code: MMs00822163

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O(CCN1CCCCC1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H18N2O3/c16-15(17)12-6-2-3-7-13(12)18-11-10-14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9811 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.87753	SlogP: 2.4595	Reactive groups: 0

Topological Properties
Globularity: 0.13305	Sterimol/B1: 3.38778	Sterimol/B2: 3.60117	Sterimol/B3: 4.63826
Sterimol/B4: 5.3899	Sterimol/L: 13.6172

Surface and Volume Properties
Accessible surface: 475.819	Positive charged surface: 315.983	Negative charged surface: 159.836	Volume: 241.875
Hydrophobic surface: 404.463	Hydrophilic surface: 71.356

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00822164
CHEMBRIDGE-ZINC04989876