MMsINC Database Search


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MMsINC code: MMs03022235

Type: Neutral
Formula: C₁₁H₁₇NO₂

SMILES:

OCC(CC)(CO)c1ccc(N)cc1

InChI:

InChI=1/C11H17NO2/c1-2-11(7-13,8-14)9-3-5-10(12)6-4-9/h3-6,13-14H,2,7-8,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7812 kcal/mol

Physical Properties
Molecular Weight: 195.262 g/mol	logS: -1.32726	SlogP: 0.9012	Reactive groups: 0

Topological Properties
Globularity: 0.141204	Sterimol/B1: 2.48179	Sterimol/B2: 3.57023	Sterimol/B3: 3.67266
Sterimol/B4: 5.2562	Sterimol/L: 11.6842

Surface and Volume Properties
Accessible surface: 398.06	Positive charged surface: 296.558	Negative charged surface: 101.502	Volume: 201.625
Hydrophobic surface: 241.156	Hydrophilic surface: 156.904

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.