MMsINC Database Search


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MMsINC code: MMs02629842

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

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

InChI:

InChI=1/C17H14N2O4/c1-2-22-17(21)12-5-3-11(4-6-12)15-8-7-14(23-15)9-13(10-18)16(19)20/h3-9H,2H2,1H3,(H2,19,20)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1966 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -5.38547	SlogP: 2.51558	Reactive groups: 1

Topological Properties
Globularity: 0.00370696	Sterimol/B1: 2.37538	Sterimol/B2: 2.37691	Sterimol/B3: 4.38252
Sterimol/B4: 4.77223	Sterimol/L: 19.1442

Surface and Volume Properties
Accessible surface: 561.76	Positive charged surface: 320.014	Negative charged surface: 241.746	Volume: 291.375
Hydrophobic surface: 348.915	Hydrophilic surface: 212.845

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.