MMsINC Database Search


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MMsINC code: MMs00999748

Type: Neutral
Formula: C₁₇H₂₃NO₂

SMILES:

Oc1ccccc1C(N1CCCCC1)C#CC(O)(C)C

InChI:

InChI=1/C17H23NO2/c1-17(2,20)11-10-15(18-12-6-3-7-13-18)14-8-4-5-9-16(14)19/h4-5,8-9,15,19-20H,3,6-7,12-13H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0331 kcal/mol

Physical Properties
Molecular Weight: 273.376 g/mol	logS: -3.02865	SlogP: 2.78901	Reactive groups: 0

Topological Properties
Globularity: 0.184356	Sterimol/B1: 3.5558	Sterimol/B2: 4.15277	Sterimol/B3: 4.48593
Sterimol/B4: 7.98525	Sterimol/L: 12.5247

Surface and Volume Properties
Accessible surface: 541.216	Positive charged surface: 377.611	Negative charged surface: 163.605	Volume: 288.75
Hydrophobic surface: 417.752	Hydrophilic surface: 123.464

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

MMs00999749
CHEMDIV-ZINC06720457