MMsINC Database Search


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MMsINC code: MMs03806738

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

Oc1cc(ccc1)\C=C(/C(=O)NCCCOC)\C#N

InChI:

InChI=1/C14H16N2O3/c1-19-7-3-6-16-14(18)12(10-15)8-11-4-2-5-13(17)9-11/h2,4-5,8-9,17H,3,6-7H2,1H3,(H,16,18)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1086 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.40625	SlogP: 1.45188	Reactive groups: 0

Topological Properties
Globularity: 0.0162045	Sterimol/B1: 2.84529	Sterimol/B2: 2.97825	Sterimol/B3: 3.87741
Sterimol/B4: 4.4999	Sterimol/L: 18.1639

Surface and Volume Properties
Accessible surface: 531.262	Positive charged surface: 359.281	Negative charged surface: 171.982	Volume: 255.375
Hydrophobic surface: 371.682	Hydrophilic surface: 159.58

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.