MMsINC Database Search


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MMsINC code: MMs01874863

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

O1C(C(CCC1(C#N)C)C(C)=C)c1ccccc1

InChI:

InChI=1/C16H19NO/c1-12(2)14-9-10-16(3,11-17)18-15(14)13-7-5-4-6-8-13/h4-8,14-15H,1,9-10H2,2-3H3/t14-,15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.508 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.6546	SlogP: 4.10818	Reactive groups: 0

Topological Properties
Globularity: 0.240683	Sterimol/B1: 2.34114	Sterimol/B2: 3.04337	Sterimol/B3: 4.57311
Sterimol/B4: 8.08576	Sterimol/L: 12.1337

Surface and Volume Properties
Accessible surface: 467.656	Positive charged surface: 271.424	Negative charged surface: 196.232	Volume: 256.875
Hydrophobic surface: 354.592	Hydrophilic surface: 113.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.