MMsINC Database Search


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MMsINC code: MMs00523579

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.673 kcal/mol

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

Topological Properties
Globularity: 0.117112	Sterimol/B1: 1.99223	Sterimol/B2: 3.59582	Sterimol/B3: 5.00646
Sterimol/B4: 7.75078	Sterimol/L: 18.035

Surface and Volume Properties
Accessible surface: 611.72	Positive charged surface: 359.856	Negative charged surface: 251.864	Volume: 373.625
Hydrophobic surface: 499.373	Hydrophilic surface: 112.347

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.