MMsINC Database Search


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MMsINC code: MMs00465954

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O1C(N(CC1=O)C(=O)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C14H17NO3/c1-14(2,3)13(17)15-9-11(16)18-12(15)10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5406 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.47543	SlogP: 2.2122	Reactive groups: 0

Topological Properties
Globularity: 0.188173	Sterimol/B1: 2.25453	Sterimol/B2: 2.56035	Sterimol/B3: 4.42361
Sterimol/B4: 7.7383	Sterimol/L: 12.3652

Surface and Volume Properties
Accessible surface: 447.89	Positive charged surface: 257.622	Negative charged surface: 190.268	Volume: 242.375
Hydrophobic surface: 305.437	Hydrophilic surface: 142.453

Pharmacophoric Properties
Hydrogen bond donors: 0	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.