MMsINC Database Search


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MMsINC code: MMs00596264

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C(=O)C)C1=NCCc2c1n(c1c2cc(OC)cc1)C(=O)C

InChI:

InChI=1/C16H16N2O4/c1-9(19)18-14-5-4-11(21-3)8-13(14)12-6-7-17-16(15(12)18)22-10(2)20/h4-5,8H,6-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.235 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.13027	SlogP: 2.17577	Reactive groups: 0

Topological Properties
Globularity: 0.0230039	Sterimol/B1: 2.37687	Sterimol/B2: 2.84536	Sterimol/B3: 3.00059
Sterimol/B4: 8.62981	Sterimol/L: 16.2054

Surface and Volume Properties
Accessible surface: 517.139	Positive charged surface: 357.958	Negative charged surface: 153.537	Volume: 275.625
Hydrophobic surface: 423.63	Hydrophilic surface: 93.509

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.