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| SMILES: | O=C1NC(=NC=2NCC(N(C1=2)CCCCCO)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O- ])C(=O)[O-])N |
| InChI: | InChI=1/C24H33N7O7/c25-24-29-20-19(22(36)30-24)31(10-2-1-3-11-32)16(13-27-20)12-26-15-6-4-14(5-7-15)21(35)28-17(23(37)38)8-9-18(33)34/h4-7,16-17,26,32H,1-3,8-13H2,(H,28,35)(H,33,34)(H,37,38)(H4,25,27,29,30,36)/p-2/t16-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=91.682 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 529.554 g/mol | logS: -3.58376 | SlogP: -3.4731 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.137834 | Sterimol/B1: 2.73509 | Sterimol/B2: 7.4572 | Sterimol/B3: 7.71028 | |||
| Sterimol/B4: 7.77356 | Sterimol/L: 17.4965 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 861.63 | Positive charged surface: 564.516 | Negative charged surface: 297.115 | Volume: 480.375 | |||
| Hydrophobic surface: 394.858 | Hydrophilic surface: 466.772 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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