MMsINC Database Search


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MMsINC code: MMs00586348

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)NC(C)(C)C

InChI:

InChI=1/C12H17NO2/c1-12(2,3)13-11(14)9-5-7-10(15-4)8-6-9/h5-8H,1-4H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5108 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.56302	SlogP: 2.2235	Reactive groups: 0

Topological Properties
Globularity: 0.0580929	Sterimol/B1: 2.37493	Sterimol/B2: 3.79271	Sterimol/B3: 4.18056
Sterimol/B4: 4.87431	Sterimol/L: 14.116

Surface and Volume Properties
Accessible surface: 437.122	Positive charged surface: 295.418	Negative charged surface: 141.704	Volume: 217.25
Hydrophobic surface: 350.151	Hydrophilic surface: 86.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.