MMsINC Database Search


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MMsINC code: MMs03705836

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

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

InChI:

InChI=1/C14H19NO3/c1-4-14(2,3)13(16)15-10-5-6-11-12(9-10)18-8-7-17-11/h5-6,9H,4,7-8H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9288 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.96446	SlogP: 2.8325	Reactive groups: 0

Topological Properties
Globularity: 0.0532716	Sterimol/B1: 2.64336	Sterimol/B2: 3.98277	Sterimol/B3: 4.03962
Sterimol/B4: 4.12887	Sterimol/L: 15.6431

Surface and Volume Properties
Accessible surface: 477.075	Positive charged surface: 336.862	Negative charged surface: 140.213	Volume: 246.25
Hydrophobic surface: 377.981	Hydrophilic surface: 99.094

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.