MMsINC Database Search


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

MMsINC code: MMs00497035

Type: Neutral
Formula: C₂₀H₂₉NO₃

SMILES:

O(C)c1cc(ccc1OC)C1(CCCC1)C(=O)NC1CCCCC1

InChI:

InChI=1/C20H29NO3/c1-23-17-11-10-15(14-18(17)24-2)20(12-6-7-13-20)19(22)21-16-8-4-3-5-9-16/h10-11,14,16H,3-9,12-13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3893 kcal/mol

Physical Properties
Molecular Weight: 331.456 g/mol	logS: -4.49632	SlogP: 3.9645	Reactive groups: 0

Topological Properties
Globularity: 0.102783	Sterimol/B1: 2.35927	Sterimol/B2: 3.67514	Sterimol/B3: 3.67982
Sterimol/B4: 10.5519	Sterimol/L: 15.895

Surface and Volume Properties
Accessible surface: 604.464	Positive charged surface: 471.497	Negative charged surface: 132.967	Volume: 343.125
Hydrophobic surface: 563.985	Hydrophilic surface: 40.479

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

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: no related molecules available.