MMsINC Database Search


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

MMsINC code: MMs00305178

Type: Neutral
Formula: C₂₀H₂₇NO₃

SMILES:

O1CCC(CC1(C)C)C(CCN1C(=O)CCC1=O)c1ccccc1

InChI:

InChI=1/C20H27NO3/c1-20(2)14-16(11-13-24-20)17(15-6-4-3-5-7-15)10-12-21-18(22)8-9-19(21)23/h3-7,16-17H,8-14H2,1-2H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3777 kcal/mol

Physical Properties
Molecular Weight: 329.44 g/mol	logS: -3.28858	SlogP: 3.5145	Reactive groups: 0

Topological Properties
Globularity: 0.127791	Sterimol/B1: 2.29211	Sterimol/B2: 4.63086	Sterimol/B3: 5.38618
Sterimol/B4: 7.59443	Sterimol/L: 15.2933

Surface and Volume Properties
Accessible surface: 585.416	Positive charged surface: 396.552	Negative charged surface: 188.864	Volume: 336.875
Hydrophobic surface: 463.889	Hydrophilic surface: 121.527

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.