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MMsINC code: MMs03068147

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O(CC)c1cc(ccc1)-c1[nH]c2c(cc(cc2)CCCC)c1CC(O)=O

InChI:

InChI=1/C22H25NO3/c1-3-5-7-15-10-11-20-18(12-15)19(14-21(24)25)22(23-20)16-8-6-9-17(13-16)26-4-2/h6,8-13,23H,3-5,7,14H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0587 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -6.498	SlogP: 5.20324	Reactive groups: 0

Topological Properties
Globularity: 0.0281716	Sterimol/B1: 2.38739	Sterimol/B2: 4.21544	Sterimol/B3: 5.4597
Sterimol/B4: 5.5823	Sterimol/L: 21.0681

Surface and Volume Properties
Accessible surface: 661.787	Positive charged surface: 435.054	Negative charged surface: 223.305	Volume: 357.125
Hydrophobic surface: 502.424	Hydrophilic surface: 159.363

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03068148
PUBCHEM-ZINC03746002