MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02038004

Type: Neutral
Formula: C₂₁H₃₅NO₃

SMILES:

O1CCN(CC1)CC(O)COc1ccc(cc1)C(CC(C)(C)C)(C)C

InChI:

InChI=1/C21H35NO3/c1-20(2,3)16-21(4,5)17-6-8-19(9-7-17)25-15-18(23)14-22-10-12-24-13-11-22/h6-9,18,23H,10-16H2,1-5H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=227.495 kcal/mol

Physical Properties
Molecular Weight: 349.515 g/mol	logS: -5.50255	SlogP: 3.4723	Reactive groups: 0

Topological Properties
Globularity: 0.0376058	Sterimol/B1: 2.3417	Sterimol/B2: 3.67934	Sterimol/B3: 5.11946
Sterimol/B4: 5.68223	Sterimol/L: 19.7537

Surface and Volume Properties
Accessible surface: 648.441	Positive charged surface: 483.697	Negative charged surface: 164.744	Volume: 366.5
Hydrophobic surface: 510.913	Hydrophilic surface: 137.528

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02038005
IFLAB-ZINC04304940