MMsINC Database Search


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MMsINC code: MMs00480183

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(C(C)(C)C)C(=O)Nc1ccccc1C(O)C

InChI:

InChI=1/C13H19NO3/c1-9(15)10-7-5-6-8-11(10)14-12(16)17-13(2,3)4/h5-9,15H,1-4H3,(H,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.536 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.74365	SlogP: 3.1824	Reactive groups: 0

Topological Properties
Globularity: 0.0894897	Sterimol/B1: 2.45609	Sterimol/B2: 2.55848	Sterimol/B3: 4.56681
Sterimol/B4: 7.42562	Sterimol/L: 12.9227

Surface and Volume Properties
Accessible surface: 472.609	Positive charged surface: 308.41	Negative charged surface: 164.199	Volume: 240.5
Hydrophobic surface: 326.372	Hydrophilic surface: 146.237

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.