 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1cc(ccc1)CNC(OC(C)(C)C)= O)C(=O)[O-] |
| InChI: | InChI=1/C30H32N2O6/c1-30(2,3)38-28(35)31-17-20-10-8-9-19(15-20)16-26(27(33)34)32-29(36)37-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,25-26H,16-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,34)/p-1/t26-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=65.3542 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 515.586 g/mol | logS: -7.38288 | SlogP: 4.17737 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0233052 | Sterimol/B1: 3.34898 | Sterimol/B2: 4.04266 | Sterimol/B3: 4.54058 | |||
| Sterimol/B4: 9.28143 | Sterimol/L: 23.4434 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 880.662 | Positive charged surface: 519.228 | Negative charged surface: 351.81 | Volume: 502.25 | |||
| Hydrophobic surface: 661.61 | Hydrophilic surface: 219.052 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
|
