MMsINC Database Search


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MMsINC code: MMs01637556

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

o1cccc1\C=C(/C(=O)c1[nH]c(C)c(C(OCC)=O)c1C)\C#N

InChI:

InChI=1/C17H16N2O4/c1-4-22-17(21)14-10(2)15(19-11(14)3)16(20)12(9-18)8-13-6-5-7-23-13/h5-8,19H,4H2,1-3H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7892 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.88098	SlogP: 3.19112	Reactive groups: 1

Topological Properties
Globularity: 0.0317841	Sterimol/B1: 2.0692	Sterimol/B2: 4.17864	Sterimol/B3: 5.04012
Sterimol/B4: 5.08564	Sterimol/L: 18.7881

Surface and Volume Properties
Accessible surface: 578.025	Positive charged surface: 316.955	Negative charged surface: 261.07	Volume: 295.5
Hydrophobic surface: 428.619	Hydrophilic surface: 149.406

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.