MMsINC Database Search


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MMsINC code: MMs02435732

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O1C(C)(C(NC1=O)C)c1ccccc1

InChI:

InChI=1/C11H13NO2/c1-8-11(2,14-10(13)12-8)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)/t8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7389 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.41109	SlogP: 2.3416	Reactive groups: 0

Topological Properties
Globularity: 0.315857	Sterimol/B1: 2.40778	Sterimol/B2: 3.94541	Sterimol/B3: 4.02755
Sterimol/B4: 5.633	Sterimol/L: 10.6676

Surface and Volume Properties
Accessible surface: 374.324	Positive charged surface: 223.53	Negative charged surface: 150.795	Volume: 188.625
Hydrophobic surface: 249.01	Hydrophilic surface: 125.314

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

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.