MMsINC Database Search


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MMsINC code: MMs02672982

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(C)C)C(=O)Nc1ccccc1C

InChI:

InChI=1/C11H15NO2/c1-8(2)14-11(13)12-10-7-5-4-6-9(10)3/h4-8H,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9996 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.47868	SlogP: 2.95192	Reactive groups: 0

Topological Properties
Globularity: 0.0691067	Sterimol/B1: 1.969	Sterimol/B2: 3.53185	Sterimol/B3: 3.54564
Sterimol/B4: 6.83007	Sterimol/L: 13.1413

Surface and Volume Properties
Accessible surface: 426.794	Positive charged surface: 274.389	Negative charged surface: 152.405	Volume: 201.125
Hydrophobic surface: 343.328	Hydrophilic surface: 83.466

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