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MMsINC code: MMs03311652

Type: Neutral
Formula: C₂₂H₂₉NO₃

SMILES:

O1CCN(CC1)CC(C(O)(c1ccccc1)c1ccccc1)COCC

InChI:

InChI=1/C22H29NO3/c1-2-25-18-21(17-23-13-15-26-16-14-23)22(24,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21,24H,2,13-18H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.341 kcal/mol

Physical Properties
Molecular Weight: 355.478 g/mol	logS: -3.65935	SlogP: 3.2189	Reactive groups: 0

Topological Properties
Globularity: 0.196868	Sterimol/B1: 2.45649	Sterimol/B2: 3.89492	Sterimol/B3: 4.1364
Sterimol/B4: 10.6467	Sterimol/L: 14.3671

Surface and Volume Properties
Accessible surface: 594.65	Positive charged surface: 441.19	Negative charged surface: 153.46	Volume: 365.875
Hydrophobic surface: 541.678	Hydrophilic surface: 52.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03311653
PUBCHEM-ZINC05575757