 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(C(CCC)C(=O)[O-])(CC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C9H14O7/c1-2-3-5(7(12)13)9(16,8(14)15)4-6(10)11/h5,16H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-3/t5-,9-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=72.9433 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 231.18 g/mol | logS: -1.15292 | SlogP: -4.2264 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147205 | Sterimol/B1: 2.83465 | Sterimol/B2: 3.11894 | Sterimol/B3: 4.23439 | |||
| Sterimol/B4: 5.16209 | Sterimol/L: 12.8869 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 394.014 | Positive charged surface: 176.252 | Negative charged surface: 217.762 | Volume: 192.5 | |||
| Hydrophobic surface: 139.649 | Hydrophilic surface: 254.365 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
