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MMsINC code: MMs01414749

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

O(C(=O)C1CC1)C(C(=O)Nc1ccccc1C#N)C

InChI:

InChI=1/C14H14N2O3/c1-9(19-14(18)10-6-7-10)13(17)16-12-5-3-2-4-11(12)8-15/h2-5,9-10H,6-7H2,1H3,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7572 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -2.98214	SlogP: 1.83848	Reactive groups: 0

Topological Properties
Globularity: 0.061481	Sterimol/B1: 2.19205	Sterimol/B2: 3.97878	Sterimol/B3: 4.98541
Sterimol/B4: 5.58312	Sterimol/L: 15.3941

Surface and Volume Properties
Accessible surface: 512.591	Positive charged surface: 286.554	Negative charged surface: 226.037	Volume: 249.25
Hydrophobic surface: 315.478	Hydrophilic surface: 197.113

Pharmacophoric Properties
Hydrogen bond donors: 1	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.