MMsINC Database Search


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MMsINC code: MMs01765493

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

Oc1nc2c(cc1COC(=O)C(C)(C)C)cc(cc2)C

InChI:

InChI=1/C16H19NO3/c1-10-5-6-13-11(7-10)8-12(14(18)17-13)9-20-15(19)16(2,3)4/h5-8H,9H2,1-4H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2995 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -3.39105	SlogP: 3.60452	Reactive groups: 0

Topological Properties
Globularity: 0.0441551	Sterimol/B1: 2.19039	Sterimol/B2: 3.57485	Sterimol/B3: 3.67149
Sterimol/B4: 8.39216	Sterimol/L: 15.0675

Surface and Volume Properties
Accessible surface: 531.819	Positive charged surface: 322.336	Negative charged surface: 204.172	Volume: 274.625
Hydrophobic surface: 368	Hydrophilic surface: 163.819

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.