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MMsINC code: MMs02826948

Type: Neutral
Formula: C₂₀H₂₇NO₃

SMILES:

O(C(=O)C(O)(C#CC(CC)C)c1ccccc1)C1CCN(CC1)C

InChI:

InChI=1/C20H27NO3/c1-4-16(2)10-13-20(23,17-8-6-5-7-9-17)19(22)24-18-11-14-21(3)15-12-18/h5-9,16,18,23H,4,11-12,14-15H2,1-3H3/t16-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7936 kcal/mol

Physical Properties
Molecular Weight: 329.44 g/mol	logS: -4.80905	SlogP: 2.87261	Reactive groups: 0

Topological Properties
Globularity: 0.106975	Sterimol/B1: 2.5097	Sterimol/B2: 3.73916	Sterimol/B3: 4.15143
Sterimol/B4: 10.4418	Sterimol/L: 16.8197

Surface and Volume Properties
Accessible surface: 643.674	Positive charged surface: 469.521	Negative charged surface: 174.153	Volume: 345.625
Hydrophobic surface: 535.753	Hydrophilic surface: 107.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02826949
PUBCHEM-ZINC01853187