MMsINC Database Search


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MMsINC code: MMs00260505

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

O(C(C)C)c1ccccc1N

InChI:

InChI=1/C9H13NO/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2184 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -1.81056	SlogP: 2.056	Reactive groups: 0

Topological Properties
Globularity: 0.094528	Sterimol/B1: 2.24987	Sterimol/B2: 3.45333	Sterimol/B3: 4.17489
Sterimol/B4: 5.15034	Sterimol/L: 10.8546

Surface and Volume Properties
Accessible surface: 360.67	Positive charged surface: 247.179	Negative charged surface: 113.491	Volume: 163.5
Hydrophobic surface: 260.846	Hydrophilic surface: 99.824

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.