MMsINC Database Search


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MMsINC code: MMs00458118

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O(CC)C=1c2c(NC(=O)C=1CC)cccc2

InChI:

InChI=1/C13H15NO2/c1-3-9-12(16-4-2)10-7-5-6-8-11(10)14-13(9)15/h5-8H,3-4H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4998 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -3.16098	SlogP: 2.7963	Reactive groups: 0

Topological Properties
Globularity: 0.0900871	Sterimol/B1: 2.25165	Sterimol/B2: 3.33534	Sterimol/B3: 4.07058
Sterimol/B4: 7.44872	Sterimol/L: 11.9877

Surface and Volume Properties
Accessible surface: 432.882	Positive charged surface: 279.797	Negative charged surface: 153.085	Volume: 217.75
Hydrophobic surface: 325.393	Hydrophilic surface: 107.489

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.