MMsINC Database Search


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MMsINC code: MMs03068120

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(cc(cc2)CCCC)c1CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7606 kcal/mol

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

Topological Properties
Globularity: 0.0778106	Sterimol/B1: 3.19145	Sterimol/B2: 4.07462	Sterimol/B3: 4.56352
Sterimol/B4: 6.49958	Sterimol/L: 17.7147

Surface and Volume Properties
Accessible surface: 628.302	Positive charged surface: 417.562	Negative charged surface: 206.367	Volume: 354.875
Hydrophobic surface: 506.803	Hydrophilic surface: 121.499

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: no related molecules available.