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MMsINC code: MMs01874525

Type: Neutral
Formula: C₂₁H₃₁NO₃

SMILES:

O1C(CC(CC1C)=C)c1ccc(OCC(O)CN2CCCCC2)cc1

InChI:

InChI=1/C21H31NO3/c1-16-12-17(2)25-21(13-16)18-6-8-20(9-7-18)24-15-19(23)14-22-10-4-3-5-11-22/h6-9,17,19,21,23H,1,3-5,10-15H2,2H3/t17-,19+,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2662 kcal/mol

Physical Properties
Molecular Weight: 345.483 g/mol	logS: -3.06012	SlogP: 3.8039	Reactive groups: 0

Topological Properties
Globularity: 0.041623	Sterimol/B1: 2.39453	Sterimol/B2: 3.51134	Sterimol/B3: 4.7386
Sterimol/B4: 5.80486	Sterimol/L: 20.8461

Surface and Volume Properties
Accessible surface: 664.151	Positive charged surface: 483.769	Negative charged surface: 180.383	Volume: 362.375
Hydrophobic surface: 554.935	Hydrophilic surface: 109.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs01874526
IBS-ZINC04024183