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| SMILES: | O=C(NC(CNC(=O)C1CCCCC1C(=O)[O-])C)C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C19H30N2O6/c1-11(21-17(23)13-7-3-5-9-15(13)19(26)27)10-20-16(22)12-6-2-4-8-14(12)18(24)25/h11-15H,2-10H2,1H3,(H,20,22)(H,21,23)(H,24,25)(H,26,27)/p-2/t11-,12+,13-,14+,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=5.34808 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.441 g/mol | logS: -2.96703 | SlogP: -1.2801 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0920671 | Sterimol/B1: 2.47467 | Sterimol/B2: 4.45377 | Sterimol/B3: 4.63031 | |||
| Sterimol/B4: 8.57486 | Sterimol/L: 15.8754 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.306 | Positive charged surface: 419.289 | Negative charged surface: 198.017 | Volume: 357.5 | |||
| Hydrophobic surface: 428.314 | Hydrophilic surface: 188.992 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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