MMsINC Database Search


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MMsINC code: MMs02213119

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)NC(C)C

InChI:

InChI=1/C11H15NO2/c1-8(2)12-11(13)9-4-6-10(14-3)7-5-9/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)=40.2861 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.23581	SlogP: 1.8334	Reactive groups: 0

Topological Properties
Globularity: 0.0469154	Sterimol/B1: 2.19081	Sterimol/B2: 3.9522	Sterimol/B3: 3.96045
Sterimol/B4: 4.32442	Sterimol/L: 14.0929

Surface and Volume Properties
Accessible surface: 424.523	Positive charged surface: 287.185	Negative charged surface: 137.338	Volume: 200.375
Hydrophobic surface: 334.04	Hydrophilic surface: 90.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.