MMsINC Database Search


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MMsINC code: MMs03176526

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O=[N+]([O-])CCCc1ccccc1

InChI:

InChI=1/C9H11NO2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9754 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -2.38239	SlogP: 1.89587	Reactive groups: 1

Topological Properties
Globularity: 0.0943867	Sterimol/B1: 3.10416	Sterimol/B2: 3.55886	Sterimol/B3: 3.61326
Sterimol/B4: 3.64265	Sterimol/L: 12.6322

Surface and Volume Properties
Accessible surface: 371.61	Positive charged surface: 190.955	Negative charged surface: 180.656	Volume: 162.5
Hydrophobic surface: 286.004	Hydrophilic surface: 85.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: no related molecules available.