MMsINC Database Search


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MMsINC code: MMs00553438

Type: Neutral
Formula: C₁₇H₂₃NO₂

SMILES:

O=C1CCCC1CCCCCC(=O)Nc1ccccc1

InChI:

InChI=1/C17H23NO2/c19-16-12-7-9-14(16)8-3-1-6-13-17(20)18-15-10-4-2-5-11-15/h2,4-5,10-11,14H,1,3,6-9,12-13H2,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3739 kcal/mol

Physical Properties
Molecular Weight: 273.376 g/mol	logS: -3.425	SlogP: 3.9448	Reactive groups: 0

Topological Properties
Globularity: 0.0208907	Sterimol/B1: 2.92186	Sterimol/B2: 3.28046	Sterimol/B3: 3.50861
Sterimol/B4: 4.65034	Sterimol/L: 19.2365

Surface and Volume Properties
Accessible surface: 567.638	Positive charged surface: 393.496	Negative charged surface: 174.141	Volume: 287.625
Hydrophobic surface: 489.428	Hydrophilic surface: 78.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.