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| SMILES: | O(C(=O)C1(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CCCC[NH3+]) C)CCCC1)C |
| InChI: | InChI=1/C24H43N5O6/c1-15(2)14-19(27-17(4)30)22(33)28-18(10-6-9-13-25)21(32)26-16(3)20(31)29-24(23(34)35-5)11-7-8-12-24/h15-16,18-19H,6-14,25H2,1-5H3,(H,26,32)(H,27,30)(H,28,33)(H,29,31)/p+1/t16-,18+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=69.5727 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 498.645 g/mol | logS: -3.81118 | SlogP: -0.4591 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0770125 | Sterimol/B1: 2.29644 | Sterimol/B2: 3.60351 | Sterimol/B3: 5.19283 | |||
| Sterimol/B4: 13.2653 | Sterimol/L: 19.0912 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 890.055 | Positive charged surface: 676.366 | Negative charged surface: 213.689 | Volume: 502.75 | |||
| Hydrophobic surface: 617.818 | Hydrophilic surface: 272.237 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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