MMsINC Database Search


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MMsINC code: MMs02253561

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)=56.9794 kcal/mol

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

Topological Properties
Globularity: 0.0767293	Sterimol/B1: 3.01402	Sterimol/B2: 3.75059	Sterimol/B3: 4.16674
Sterimol/B4: 7.67705	Sterimol/L: 16.0693

Surface and Volume Properties
Accessible surface: 562.583	Positive charged surface: 374.604	Negative charged surface: 187.979	Volume: 288.75
Hydrophobic surface: 435.777	Hydrophilic surface: 126.806

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.