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MMsINC code: MMs00938433

Type: Neutral
Formula: C₂₄H₃₃NO₃

SMILES:

O1CCN(CC1)CC(C(O)(CCCC)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C24H33NO3/c1-3-4-14-24(26,21-10-12-22(27-2)13-11-21)23(20-8-6-5-7-9-20)19-25-15-17-28-18-16-25/h5-13,23,26H,3-4,14-19H2,1-2H3/t23-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.817 kcal/mol

Physical Properties
Molecular Weight: 383.532 g/mol	logS: -4.659	SlogP: 4.5005	Reactive groups: 0

Topological Properties
Globularity: 0.183064	Sterimol/B1: 3.33149	Sterimol/B2: 3.81455	Sterimol/B3: 4.22524
Sterimol/B4: 10.471	Sterimol/L: 14.0636

Surface and Volume Properties
Accessible surface: 672.746	Positive charged surface: 515.818	Negative charged surface: 156.928	Volume: 403.5
Hydrophobic surface: 611.632	Hydrophilic surface: 61.114

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules

MMs00938434
CHEMDIV-ZINC04583973