 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | Clc1cc2c(N(CC(C)(C)C)C(=O)C(OC2c2c3c(ccc2)cccc3)CC(=O)NC(CC( =O)[O-])C(=O)[O-])cc1 |
| InChI: | InChI=1/C30H31ClN2O7/c1-30(2,3)16-33-23-12-11-18(31)13-21(23)27(20-10-6-8-17-7-4-5-9-19(17)20)40-24(28(33)37)15-25(34)32-22(29(38)39)14-26(35)36/h4-13,22,24,27H,14-16H2,1-3H3,(H,32,34)(H,35,36)(H,38,39)/p-2/t22-,24+,27-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=145.758 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 565.022 g/mol | logS: -7.5076 | SlogP: 2.2208 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.238288 | Sterimol/B1: 3.29727 | Sterimol/B2: 6.33218 | Sterimol/B3: 6.75072 | |||
| Sterimol/B4: 9.00998 | Sterimol/L: 19.4247 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 812.123 | Positive charged surface: 398.665 | Negative charged surface: 406.538 | Volume: 516 | |||
| Hydrophobic surface: 548.651 | Hydrophilic surface: 263.472 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
