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MMsINC code: MMs03246094

Type: Neutral
Formula: C₁₂H₁₉NO₂

SMILES:

Oc1ccccc1C(O)CNC(C)(C)C

InChI:

InChI=1/C12H19NO2/c1-12(2,3)13-8-11(15)9-6-4-5-7-10(9)14/h4-7,11,13-15H,8H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4068 kcal/mol

Physical Properties
Molecular Weight: 209.289 g/mol	logS: -1.54252	SlogP: 1.9092	Reactive groups: 0

Topological Properties
Globularity: 0.120367	Sterimol/B1: 2.20401	Sterimol/B2: 2.47366	Sterimol/B3: 4.72443
Sterimol/B4: 5.28839	Sterimol/L: 13.3879

Surface and Volume Properties
Accessible surface: 445.856	Positive charged surface: 283.748	Negative charged surface: 162.108	Volume: 221.375
Hydrophobic surface: 299.902	Hydrophilic surface: 145.954

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03246095
PUBCHEM-ZINC05353350