MMsINC Database Search


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MMsINC code: MMs00523584

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O1C(CC(C)(C)c2ccccc2)(C)C(O)(N(Cc2ccccc2)C1=O)C

InChI:

InChI=1/C22H27NO3/c1-20(2,18-13-9-6-10-14-18)16-21(3)22(4,25)23(19(24)26-21)15-17-11-7-5-8-12-17/h5-14,25H,15-16H2,1-4H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.785 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -5.2201	SlogP: 4.7403	Reactive groups: 0

Topological Properties
Globularity: 0.0945313	Sterimol/B1: 2.17131	Sterimol/B2: 3.03692	Sterimol/B3: 5.24959
Sterimol/B4: 5.79669	Sterimol/L: 17.7215

Surface and Volume Properties
Accessible surface: 582.185	Positive charged surface: 336.109	Negative charged surface: 246.076	Volume: 357.75
Hydrophobic surface: 463.535	Hydrophilic surface: 118.65

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

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.