MMsINC Database Search


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MMsINC code: MMs02662857

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(CC)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C11H15NO2/c1-3-11(13)12-9-5-7-10(8-6-9)14-4-2/h5-8H,3-4H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3474 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.17369	SlogP: 2.4338	Reactive groups: 0

Topological Properties
Globularity: 0.0247977	Sterimol/B1: 2.50302	Sterimol/B2: 3.15209	Sterimol/B3: 3.22403
Sterimol/B4: 4.4946	Sterimol/L: 15.7032

Surface and Volume Properties
Accessible surface: 433.651	Positive charged surface: 299.037	Negative charged surface: 134.614	Volume: 199.625
Hydrophobic surface: 338.86	Hydrophilic surface: 94.791

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.