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| SMILES: | O1CC[NH+](CCOCCOCC[NH+](CCOCC1)CC(=O)NC(CC(=O)[O-])C(=O)[O-] )CC(=O)NC(CC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C24H40N4O14/c29-19(25-17(23(35)36)13-21(31)32)15-27-1-5-39-9-10-41-7-3-28(4-8-42-12-11-40-6-2-27)16-20(30)26-18(24(37)38)14-22(33)34/h17-18H,1-16H2,(H,25,29)(H,26,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)/p-2/t17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=131.85 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 606.582 g/mol | logS: -1.19108 | SlogP: -11.4144 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0482894 | Sterimol/B1: 3.7752 | Sterimol/B2: 4.36859 | Sterimol/B3: 4.5794 | |||
| Sterimol/B4: 6.86315 | Sterimol/L: 23.9406 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 830.459 | Positive charged surface: 562.327 | Negative charged surface: 268.132 | Volume: 537 | |||
| Hydrophobic surface: 439.239 | Hydrophilic surface: 391.22 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 8 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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