MMsINC Database Search


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MMsINC code: MMs02629350

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C#N

InChI:

InChI=1/C17H16N2O3/c18-11-15(10-13-6-8-16(20)9-7-13)19-17(21)22-12-14-4-2-1-3-5-14/h1-9,15,20H,10,12H2,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4805 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.45262	SlogP: 3.01965	Reactive groups: 0

Topological Properties
Globularity: 0.0696524	Sterimol/B1: 2.90983	Sterimol/B2: 4.04885	Sterimol/B3: 4.33521
Sterimol/B4: 7.95462	Sterimol/L: 14.7519

Surface and Volume Properties
Accessible surface: 577.006	Positive charged surface: 320.101	Negative charged surface: 256.906	Volume: 287.625
Hydrophobic surface: 401.866	Hydrophilic surface: 175.14

Pharmacophoric Properties
Hydrogen bond donors: 2	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.