MMsINC Database Search


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MMsINC code: MMs00806894

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

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

InChI:

InChI=1/C12H17NO2/c1-9(2)8-15-11-6-4-10(5-7-11)12(14)13-3/h4-7,9H,8H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3904 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.31214	SlogP: 2.081	Reactive groups: 0

Topological Properties
Globularity: 0.0282274	Sterimol/B1: 2.08634	Sterimol/B2: 2.39225	Sterimol/B3: 3.61873
Sterimol/B4: 5.70699	Sterimol/L: 15.1718

Surface and Volume Properties
Accessible surface: 457.02	Positive charged surface: 324.22	Negative charged surface: 132.801	Volume: 217.625
Hydrophobic surface: 360.611	Hydrophilic surface: 96.409

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.