 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C)c1cc(cc(OC)c1O)C1NC(C2C1C(=O)NC2=O)(C(=O)[O-])C |
| InChI: | InChI=1/C16H18N2O7/c1-16(15(22)23)10-9(13(20)17-14(10)21)11(18-16)6-4-7(24-2)12(19)8(5-6)25-3/h4-5,9-11,18-19H,1-3H3,(H,22,23)(H,17,20,21)/p-1/t9-,10+,11-,16-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=88.3791 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.319 g/mol | logS: -1.81821 | SlogP: -1.4534 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.172272 | Sterimol/B1: 2.42106 | Sterimol/B2: 3.96638 | Sterimol/B3: 5.78681 | |||
| Sterimol/B4: 6.93277 | Sterimol/L: 13.063 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 527.565 | Positive charged surface: 355.546 | Negative charged surface: 172.019 | Volume: 300.25 | |||
| Hydrophobic surface: 274.787 | Hydrophilic surface: 252.778 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
