MMsINC Database Search


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MMsINC code: MMs01706806

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

o1nc(cc1C(OC(C(=O)N1CCc2c1cccc2)C)=O)C

InChI:

InChI=1/C16H16N2O4/c1-10-9-14(22-17-10)16(20)21-11(2)15(19)18-8-7-12-5-3-4-6-13(12)18/h3-6,9,11H,7-8H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.617 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.28079	SlogP: 2.11759	Reactive groups: 0

Topological Properties
Globularity: 0.0368876	Sterimol/B1: 2.7347	Sterimol/B2: 4.17223	Sterimol/B3: 4.38218
Sterimol/B4: 4.94278	Sterimol/L: 17.6272

Surface and Volume Properties
Accessible surface: 544.818	Positive charged surface: 313.415	Negative charged surface: 231.403	Volume: 277.875
Hydrophobic surface: 436.451	Hydrophilic surface: 108.367

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.