MMsINC Database Search


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

MMsINC code: MMs00630115

Type: Neutral
Formula: C₂₀H₂₇NO₃

SMILES:

O1CCC(CC1C(C)C)(CCN1C(=O)CCC1=O)c1ccccc1

InChI:

InChI=1/C20H27NO3/c1-15(2)17-14-20(11-13-24-17,16-6-4-3-5-7-16)10-12-21-18(22)8-9-19(21)23/h3-7,15,17H,8-14H2,1-2H3/t17-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9435 kcal/mol

Physical Properties
Molecular Weight: 329.44 g/mol	logS: -3.16314	SlogP: 3.2985	Reactive groups: 0

Topological Properties
Globularity: 0.290122	Sterimol/B1: 4.33425	Sterimol/B2: 4.78945	Sterimol/B3: 4.88628
Sterimol/B4: 7.72119	Sterimol/L: 12.9767

Surface and Volume Properties
Accessible surface: 559.6	Positive charged surface: 382.896	Negative charged surface: 176.704	Volume: 335.875
Hydrophobic surface: 454.638	Hydrophilic surface: 104.962

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.