MMsINC Database Search


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MMsINC code: MMs01259805

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O1CCC(OC(=O)c2cc(nc3c2cccc3)C)C1=O

InChI:

InChI=1/C15H13NO4/c1-9-8-11(10-4-2-3-5-12(10)16-9)14(17)20-13-6-7-19-15(13)18/h2-5,8,13H,6-7H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8351 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.42732	SlogP: 2.01552	Reactive groups: 0

Topological Properties
Globularity: 0.0419081	Sterimol/B1: 1.969	Sterimol/B2: 3.44998	Sterimol/B3: 3.83596
Sterimol/B4: 8.8671	Sterimol/L: 14.1664

Surface and Volume Properties
Accessible surface: 490.252	Positive charged surface: 299.598	Negative charged surface: 185.611	Volume: 247.875
Hydrophobic surface: 385.983	Hydrophilic surface: 104.269

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.