MMsINC Database Search


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MMsINC code: MMs02543291

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8308 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.21824	SlogP: 2.0816	Reactive groups: 0

Topological Properties
Globularity: 0.034857	Sterimol/B1: 2.43938	Sterimol/B2: 3.19437	Sterimol/B3: 3.55946
Sterimol/B4: 5.44447	Sterimol/L: 13.405

Surface and Volume Properties
Accessible surface: 418.793	Positive charged surface: 278.952	Negative charged surface: 139.841	Volume: 197.875
Hydrophobic surface: 299.491	Hydrophilic surface: 119.302

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.