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MMsINC code: MMs01988852

Type: Neutral
Formula: C₁₂H₁₉NO₂

SMILES:

O(C(CC)c1ccccc1)CC(O)CN

InChI:

InChI=1/C12H19NO2/c1-2-12(15-9-11(14)8-13)10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9,13H2,1H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0436 kcal/mol

Physical Properties
Molecular Weight: 209.289 g/mol	logS: -1.51888	SlogP: 1.5694	Reactive groups: 0

Topological Properties
Globularity: 0.118674	Sterimol/B1: 2.4629	Sterimol/B2: 3.28312	Sterimol/B3: 3.80068
Sterimol/B4: 6.71047	Sterimol/L: 13.8591

Surface and Volume Properties
Accessible surface: 458.036	Positive charged surface: 317.961	Negative charged surface: 140.075	Volume: 222.625
Hydrophobic surface: 333.939	Hydrophilic surface: 124.097

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01988853
IFLAB-ZINC02454838