MMsINC Database Search


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MMsINC code: MMs00106446

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

o1c(ccc1\C=C(/C(=O)NC)\C#N)-c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C17H14N2O4/c1-19-16(20)13(10-18)9-14-7-8-15(23-14)11-3-5-12(6-4-11)17(21)22-2/h3-9H,1-2H3,(H,19,20)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7742 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -4.95227	SlogP: 2.38618	Reactive groups: 0

Topological Properties
Globularity: 0.0037404	Sterimol/B1: 2.37566	Sterimol/B2: 2.37596	Sterimol/B3: 2.56461
Sterimol/B4: 7.1614	Sterimol/L: 19.0876

Surface and Volume Properties
Accessible surface: 564.07	Positive charged surface: 364.21	Negative charged surface: 199.86	Volume: 290.125
Hydrophobic surface: 422.586	Hydrophilic surface: 141.484

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.