MMsINC Database Search


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MMsINC code: MMs03383826

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(CC)C(=O)/C(=C(/CCCCC)\c1ccccc1)/C#N

InChI:

InChI=1/C17H21NO2/c1-3-5-7-12-15(14-10-8-6-9-11-14)16(13-18)17(19)20-4-2/h6,8-11H,3-5,7,12H2,1-2H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4306 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -5.37788	SlogP: 4.10718	Reactive groups: 0

Topological Properties
Globularity: 0.0873059	Sterimol/B1: 2.24442	Sterimol/B2: 3.0978	Sterimol/B3: 3.24644
Sterimol/B4: 11.3922	Sterimol/L: 14.794

Surface and Volume Properties
Accessible surface: 563.79	Positive charged surface: 371.525	Negative charged surface: 192.265	Volume: 289
Hydrophobic surface: 439.622	Hydrophilic surface: 124.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.