MMsINC Database Search


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MMsINC code: MMs00523582

Type: Neutral
Formula: C₂₃H₂₉NO₃

SMILES:

O1C(CC(C)(C)c2ccccc2)(C)C(O)(N(CCc2ccccc2)C1=O)C

InChI:

InChI=1/C23H29NO3/c1-21(2,19-13-9-6-10-14-19)17-22(3)23(4,26)24(20(25)27-22)16-15-18-11-7-5-8-12-18/h5-14,26H,15-17H2,1-4H3/t22-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.596 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -5.28157	SlogP: 4.51637	Reactive groups: 0

Topological Properties
Globularity: 0.106607	Sterimol/B1: 2.26633	Sterimol/B2: 3.38512	Sterimol/B3: 4.92342
Sterimol/B4: 7.72789	Sterimol/L: 18.5507

Surface and Volume Properties
Accessible surface: 624.196	Positive charged surface: 357.341	Negative charged surface: 266.854	Volume: 376.25
Hydrophobic surface: 505.709	Hydrophilic surface: 118.487

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.