MMsINC Database Search


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MMsINC code: MMs02109856

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(c1cc(ccc1)C(OC(=O)C1C(C)(C)C1(C)C)C#N)c1ccccc1

InChI:

InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.28 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -6.29643	SlogP: 5.36448	Reactive groups: 0

Topological Properties
Globularity: 0.0812489	Sterimol/B1: 2.84254	Sterimol/B2: 4.13356	Sterimol/B3: 4.37205
Sterimol/B4: 8.03912	Sterimol/L: 18.3189

Surface and Volume Properties
Accessible surface: 640.352	Positive charged surface: 364.852	Negative charged surface: 275.5	Volume: 356.5
Hydrophobic surface: 550.669	Hydrophilic surface: 89.683

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.