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MMsINC code: MMs00485105

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

Oc1ccc(cc1)CC(N)C(OC(C)(C)C)=O

InChI:

InChI=1/C13H19NO3/c1-13(2,3)17-12(16)11(14)8-9-4-6-10(15)7-5-9/h4-7,11,15H,8,14H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8247 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.13912	SlogP: 1.60367	Reactive groups: 0

Topological Properties
Globularity: 0.0698657	Sterimol/B1: 2.20324	Sterimol/B2: 3.7241	Sterimol/B3: 4.12339
Sterimol/B4: 4.9171	Sterimol/L: 14.898

Surface and Volume Properties
Accessible surface: 489.131	Positive charged surface: 320.73	Negative charged surface: 168.401	Volume: 243
Hydrophobic surface: 318.018	Hydrophilic surface: 171.113

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00485106
BACHEM-ZINC04899617