 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CCC)c1ccc(cc1)C(NC(=O)C12CC3CC(C1)CC(C2)C3)CC(=O)[O-] |
| InChI: | InChI=1/C23H31NO4/c1-2-7-28-19-5-3-18(4-6-19)20(11-21(25)26)24-22(27)23-12-15-8-16(13-23)10-17(9-15)14-23/h3-6,15-17,20H,2,7-14H2,1H3,(H,24,27)(H,25,26)/p-1/t15-,16+,17-,20-,23-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=47.8114 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.496 g/mol | logS: -5.64645 | SlogP: 3.0846 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0793608 | Sterimol/B1: 2.85105 | Sterimol/B2: 3.49658 | Sterimol/B3: 4.91138 | |||
| Sterimol/B4: 8.56326 | Sterimol/L: 18.4003 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.374 | Positive charged surface: 462.402 | Negative charged surface: 203.972 | Volume: 383.75 | |||
| Hydrophobic surface: 526.94 | Hydrophilic surface: 139.434 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
