MMsINC Database Search


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MMsINC code: MMs02886351

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(=O)c1ccccc1N)C(C)(C)C

InChI:

InChI=1/C11H15NO2/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h4-7H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4375 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.46912	SlogP: 2.2241	Reactive groups: 0

Topological Properties
Globularity: 0.0846736	Sterimol/B1: 2.42801	Sterimol/B2: 3.40037	Sterimol/B3: 4.80079
Sterimol/B4: 5.15408	Sterimol/L: 12.4149

Surface and Volume Properties
Accessible surface: 408.759	Positive charged surface: 266.309	Negative charged surface: 142.45	Volume: 199.125
Hydrophobic surface: 294.146	Hydrophilic surface: 114.613

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.