MMsINC Database Search


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

MMsINC code: MMs01736524

Type: Neutral
Formula: C₁₇H₂₅NO₃

SMILES:

O1CCC(CC1)(C(=O)NC(C)(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C17H25NO3/c1-16(2,3)18-15(19)17(9-11-21-12-10-17)13-5-7-14(20-4)8-6-13/h5-8H,9-12H2,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0714 kcal/mol

Physical Properties
Molecular Weight: 291.391 g/mol	logS: -3.06863	SlogP: 2.6581	Reactive groups: 0

Topological Properties
Globularity: 0.201247	Sterimol/B1: 3.8597	Sterimol/B2: 3.94018	Sterimol/B3: 4.03882
Sterimol/B4: 6.61789	Sterimol/L: 14.2147

Surface and Volume Properties
Accessible surface: 519.691	Positive charged surface: 390.65	Negative charged surface: 129.041	Volume: 298.625
Hydrophobic surface: 438.043	Hydrophilic surface: 81.648

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.