MMsINC Database Search


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MMsINC code: MMs00768575

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O1CCOc2c1cc(NC(=O)CC(C)(C)C)cc2

InChI:

InChI=1/C14H19NO3/c1-14(2,3)9-13(16)15-10-4-5-11-12(8-10)18-7-6-17-11/h4-5,8H,6-7,9H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3036 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -3.59136	SlogP: 2.8325	Reactive groups: 0

Topological Properties
Globularity: 0.0550966	Sterimol/B1: 2.56001	Sterimol/B2: 2.71332	Sterimol/B3: 4.23584
Sterimol/B4: 6.3774	Sterimol/L: 15.1199

Surface and Volume Properties
Accessible surface: 486.055	Positive charged surface: 355.145	Negative charged surface: 130.91	Volume: 250.625
Hydrophobic surface: 384.544	Hydrophilic surface: 101.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.