MMsINC Database Search


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MMsINC code: MMs01892322

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O1CCc2c(cccc2)C1CNCC(O)COc1ccccc1

InChI:

InChI=1/C19H23NO3/c21-16(14-23-17-7-2-1-3-8-17)12-20-13-19-18-9-5-4-6-15(18)10-11-22-19/h1-9,16,19-21H,10-14H2/t16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6805 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -3.09407	SlogP: 2.42537	Reactive groups: 0

Topological Properties
Globularity: 0.0265969	Sterimol/B1: 2.83176	Sterimol/B2: 4.26517	Sterimol/B3: 4.33162
Sterimol/B4: 5.56273	Sterimol/L: 19.2762

Surface and Volume Properties
Accessible surface: 611.401	Positive charged surface: 409.375	Negative charged surface: 202.026	Volume: 317.875
Hydrophobic surface: 542.359	Hydrophilic surface: 69.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.