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MMsINC code: MMs03355554

Type: Neutral
Formula: C₂₁H₂₉NO₄

SMILES:

O(CC(O)CNCCOc1ccccc1C)c1cc(C)c(O)c(C)c1C

InChI:

InChI=1/C21H29NO4/c1-14-7-5-6-8-19(14)25-10-9-22-12-18(23)13-26-20-11-15(2)21(24)17(4)16(20)3/h5-8,11,18,22-24H,9-10,12-13H2,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.95 kcal/mol

Physical Properties
Molecular Weight: 359.466 g/mol	logS: -3.12431	SlogP: 3.03418	Reactive groups: 0

Topological Properties
Globularity: 0.0435945	Sterimol/B1: 2.32227	Sterimol/B2: 3.13826	Sterimol/B3: 5.90177
Sterimol/B4: 6.47676	Sterimol/L: 20.6537

Surface and Volume Properties
Accessible surface: 701.945	Positive charged surface: 488.219	Negative charged surface: 213.726	Volume: 369.125
Hydrophobic surface: 610.231	Hydrophilic surface: 91.714

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03355555
PUBCHEM-ZINC05711963