MMsINC Database Search


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MMsINC code: MMs00549350

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)(C)C)C

InChI:

InChI=1/C12H15NO3/c1-12(2,11(15)16-3)13-10(14)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3916 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.5936	SlogP: 1.368	Reactive groups: 0

Topological Properties
Globularity: 0.075802	Sterimol/B1: 2.30813	Sterimol/B2: 2.48925	Sterimol/B3: 4.91541
Sterimol/B4: 6.35308	Sterimol/L: 13.095

Surface and Volume Properties
Accessible surface: 445.873	Positive charged surface: 283.1	Negative charged surface: 162.773	Volume: 219.875
Hydrophobic surface: 362.099	Hydrophilic surface: 83.774

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.