MMsINC Database Search


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MMsINC code: MMs02673361

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

O1C(C)(C)C(NC1=O)Cc1ccccc1

InChI:

InChI=1/C12H15NO2/c1-12(2)10(13-11(14)15-12)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8005 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.47256	SlogP: 2.11607	Reactive groups: 0

Topological Properties
Globularity: 0.141556	Sterimol/B1: 2.16971	Sterimol/B2: 3.26673	Sterimol/B3: 4.9229
Sterimol/B4: 5.58189	Sterimol/L: 12.2338

Surface and Volume Properties
Accessible surface: 410.063	Positive charged surface: 238.242	Negative charged surface: 171.821	Volume: 209
Hydrophobic surface: 288.446	Hydrophilic surface: 121.617

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