MMsINC Database Search


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MMsINC code: MMs00420834

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

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

InChI:

InChI=1/C12H15NO3/c1-3-16-12(15)11(14)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3832 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -2.5936	SlogP: 1.5224	Reactive groups: 0

Topological Properties
Globularity: 0.0657852	Sterimol/B1: 2.9335	Sterimol/B2: 3.88019	Sterimol/B3: 4.04455
Sterimol/B4: 4.26727	Sterimol/L: 15.4244

Surface and Volume Properties
Accessible surface: 466.088	Positive charged surface: 286.257	Negative charged surface: 179.831	Volume: 220.25
Hydrophobic surface: 336.357	Hydrophilic surface: 129.731

Pharmacophoric Properties
Hydrogen bond donors: 1	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.