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| SMILES: | O1CCCCC1OC1CC2C(CC3[NH+](C2)CCc2c3[nH]c3cc(OC)ccc23)C(C(OC)= O)C1OC |
| InChI: | InChI=1/C28H38N2O6/c1-32-17-7-8-18-19-9-10-30-15-16-12-23(36-24-6-4-5-11-35-24)27(33-2)25(28(31)34-3)20(16)14-22(30)26(19)29-21(18)13-17/h7-8,13,16,20,22-25,27,29H,4-6,9-12,14-15H2,1-3H3/p+1/t16-,20-,22+,23+,24-,25-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=85.7967 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 499.628 g/mol | logS: -3.99034 | SlogP: 2.50987 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100126 | Sterimol/B1: 4.52103 | Sterimol/B2: 4.82843 | Sterimol/B3: 6.2883 | |||
| Sterimol/B4: 7.15745 | Sterimol/L: 21.4125 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.098 | Positive charged surface: 663.4 | Negative charged surface: 115.613 | Volume: 486.25 | |||
| Hydrophobic surface: 724.299 | Hydrophilic surface: 60.799 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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