MMsINC Database Search


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MMsINC code: MMs00049618

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

O(C(=O)C(=O)Nc1cc(C)c(cc1)C)CC

InChI:

InChI=1/C12H15NO3/c1-4-16-12(15)11(14)13-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4542 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -3.27019	SlogP: 1.80504	Reactive groups: 0

Topological Properties
Globularity: 0.0224208	Sterimol/B1: 2.53336	Sterimol/B2: 3.09983	Sterimol/B3: 3.53779
Sterimol/B4: 4.54566	Sterimol/L: 15.6273

Surface and Volume Properties
Accessible surface: 465.716	Positive charged surface: 295.415	Negative charged surface: 170.301	Volume: 219
Hydrophobic surface: 346.68	Hydrophilic surface: 119.036

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.