MMsINC Database Search


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MMsINC code: MMs02584027

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

Oc1cc2c(n(CC=C)c(C)c2C(OCC)=O)cc1-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8801 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -5.6257	SlogP: 5.25984	Reactive groups: 0

Topological Properties
Globularity: 0.0649003	Sterimol/B1: 2.13006	Sterimol/B2: 2.77156	Sterimol/B3: 5.05825
Sterimol/B4: 8.87624	Sterimol/L: 17.7825

Surface and Volume Properties
Accessible surface: 654.272	Positive charged surface: 394.535	Negative charged surface: 249.674	Volume: 355.875
Hydrophobic surface: 502.088	Hydrophilic surface: 152.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.