MMsINC Database Search


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MMsINC code: MMs00709727

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O(C(=O)C(NC(=O)C(C)(C)C)Cc1ccccc1)C

InChI:

InChI=1/C15H21NO3/c1-15(2,3)14(18)16-12(13(17)19-4)10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8826 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.61332	SlogP: 1.93297	Reactive groups: 0

Topological Properties
Globularity: 0.175564	Sterimol/B1: 2.34387	Sterimol/B2: 4.04223	Sterimol/B3: 4.71666
Sterimol/B4: 8.52139	Sterimol/L: 11.7802

Surface and Volume Properties
Accessible surface: 507.746	Positive charged surface: 342.64	Negative charged surface: 165.106	Volume: 271.875
Hydrophobic surface: 409.51	Hydrophilic surface: 98.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.