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MMsINC code: MMs00891580

Type: Neutral
Formula: C₂₂H₂₉NO₃

SMILES:

O1CCN(CC1)CC(C(O)(C)c1ccc(OCC)cc1)c1ccccc1

InChI:

InChI=1/C22H29NO3/c1-3-26-20-11-9-19(10-12-20)22(2,24)21(18-7-5-4-6-8-18)17-23-13-15-25-16-14-23/h4-12,21,24H,3,13-17H2,1-2H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.043 kcal/mol

Physical Properties
Molecular Weight: 355.478 g/mol	logS: -3.754	SlogP: 3.7203	Reactive groups: 0

Topological Properties
Globularity: 0.148288	Sterimol/B1: 3.79572	Sterimol/B2: 4.44929	Sterimol/B3: 5.48035
Sterimol/B4: 5.92916	Sterimol/L: 16.8839

Surface and Volume Properties
Accessible surface: 626.59	Positive charged surface: 457.662	Negative charged surface: 168.928	Volume: 369.5
Hydrophobic surface: 548.749	Hydrophilic surface: 77.841

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: 1

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Ions/Tautomers related molecules

MMs00891581
CHEMDIV-ZINC02922686