MMsINC Database Search


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MMsINC code: MMs01802703

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O1N=C(\C(=C\c2ccc(OCCCCCC)cc2)\C1=O)c1ccccc1

InChI:

InChI=1/C22H23NO3/c1-2-3-4-8-15-25-19-13-11-17(12-14-19)16-20-21(23-26-22(20)24)18-9-6-5-7-10-18/h5-7,9-14,16H,2-4,8,15H2,1H3/b20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.627 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -7.18203	SlogP: 4.9902	Reactive groups: 0

Topological Properties
Globularity: 0.0215759	Sterimol/B1: 2.89742	Sterimol/B2: 3.77807	Sterimol/B3: 4.45433
Sterimol/B4: 4.79112	Sterimol/L: 22.6503

Surface and Volume Properties
Accessible surface: 654.22	Positive charged surface: 407.547	Negative charged surface: 246.674	Volume: 353.375
Hydrophobic surface: 557.067	Hydrophilic surface: 97.153

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.