MMsINC Database Search


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MMsINC code: MMs00485012

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(C(C)(C)C)c1ccc(cc1)CC(N)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.044 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.13912	SlogP: 1.81827	Reactive groups: 0

Topological Properties
Globularity: 0.0716247	Sterimol/B1: 2.32876	Sterimol/B2: 2.55243	Sterimol/B3: 4.32832
Sterimol/B4: 5.59025	Sterimol/L: 15.1611

Surface and Volume Properties
Accessible surface: 476.195	Positive charged surface: 309.76	Negative charged surface: 166.434	Volume: 237.125
Hydrophobic surface: 277.371	Hydrophilic surface: 198.824

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.