MMsINC Database Search


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MMsINC code: MMs00099293

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

O1CCOc2cc(N)c(cc12)C(=O)c1ccccc1

InChI:

InChI=1/C15H13NO3/c16-12-9-14-13(18-6-7-19-14)8-11(12)15(17)10-4-2-1-3-5-10/h1-5,8-9H,6-7,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3462 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.42817	SlogP: 2.271	Reactive groups: 0

Topological Properties
Globularity: 0.123276	Sterimol/B1: 2.78053	Sterimol/B2: 3.05339	Sterimol/B3: 5.41077
Sterimol/B4: 5.56832	Sterimol/L: 14.4407

Surface and Volume Properties
Accessible surface: 468.064	Positive charged surface: 301.485	Negative charged surface: 166.579	Volume: 238.875
Hydrophobic surface: 367.963	Hydrophilic surface: 100.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.