MMsINC Database Search


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MMsINC code: MMs00920306

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)N1CCCCC1

InChI:

InChI=1/C15H16N2O3/c18-13-7-3-2-6-11(13)14-10-12(16-20-14)15(19)17-8-4-1-5-9-17/h2-3,6-7,10,18H,1,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.695 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.01167	SlogP: 2.6733	Reactive groups: 0

Topological Properties
Globularity: 0.057499	Sterimol/B1: 2.48257	Sterimol/B2: 2.49421	Sterimol/B3: 4.20288
Sterimol/B4: 5.0967	Sterimol/L: 15.9764

Surface and Volume Properties
Accessible surface: 504.738	Positive charged surface: 329.453	Negative charged surface: 175.285	Volume: 255.125
Hydrophobic surface: 405.958	Hydrophilic surface: 98.78

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.