 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC1CC(CC(C1)C)(C)C)C(CC(=O)[O-])C=1CCCCC=1 |
| InChI: | InChI=1/C19H31NO3/c1-13-9-15(12-19(2,3)11-13)20-18(23)16(10-17(21)22)14-7-5-4-6-8-14/h7,13,15-16H,4-6,8-12H2,1-3H3,(H,20,23)(H,21,22)/p-1/t13-,15-,16-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=14.9057 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.453 g/mol | logS: -4.76003 | SlogP: 2.574 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109084 | Sterimol/B1: 3.56429 | Sterimol/B2: 4.04495 | Sterimol/B3: 4.04507 | |||
| Sterimol/B4: 7.02661 | Sterimol/L: 15.2347 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 574.44 | Positive charged surface: 414.82 | Negative charged surface: 159.62 | Volume: 335.125 | |||
| Hydrophobic surface: 428.644 | Hydrophilic surface: 145.796 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
