MMsINC Database Search


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MMsINC code: MMs00624185

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O=C1CC(N(OC(=O)c2ccccc2)C(C1)(C)C)(C)C

InChI:

InChI=1/C16H21NO3/c1-15(2)10-13(18)11-16(3,4)17(15)20-14(19)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8653 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -3.09235	SlogP: 2.9805	Reactive groups: 0

Topological Properties
Globularity: 0.187473	Sterimol/B1: 2.64697	Sterimol/B2: 2.90166	Sterimol/B3: 4.89045
Sterimol/B4: 6.65405	Sterimol/L: 14.3195

Surface and Volume Properties
Accessible surface: 484.062	Positive charged surface: 279.523	Negative charged surface: 204.539	Volume: 276.375
Hydrophobic surface: 369.072	Hydrophilic surface: 114.99

Pharmacophoric Properties
Hydrogen bond donors: 0	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.