MMsINC Database Search


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MMsINC code: MMs02863342

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

OC(=O)C(NC(C)(C)C)c1ccccc1

InChI:

InChI=1/C12H17NO2/c1-12(2,3)13-10(11(14)15)9-7-5-4-6-8-9/h4-8,10,13H,1-3H3,(H,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5149 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.10285	SlogP: 2.2959	Reactive groups: 0

Topological Properties
Globularity: 0.226927	Sterimol/B1: 3.0166	Sterimol/B2: 4.05941	Sterimol/B3: 4.46465
Sterimol/B4: 4.47629	Sterimol/L: 11.7499

Surface and Volume Properties
Accessible surface: 422.131	Positive charged surface: 258.151	Negative charged surface: 163.98	Volume: 215.625
Hydrophobic surface: 288.352	Hydrophilic surface: 133.779

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