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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OC)ccc3)c2O)C([NH2+]CCCCCCO)C |
| InChI: | InChI=1/C33H44N2O10/c1-16-28(37)20(34)13-23(44-16)45-22-15-33(42,17(2)35-11-6-4-5-7-12-36)14-19-25(22)32(41)27-26(30(19)39)29(38)18-9-8-10-21(43-3)24(18)31(27)40/h8-10,16-17,20,22-23,28,35-37,39,41-42H,4-7,11-15,34H2,1-3H3/p+2/t16-,17+,20+,22+,23-,28-,33-/m0/s1 |
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Potential Energy Epot(MMFF94)=121.947 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 630.735 g/mol | logS: -4.3507 | SlogP: 0.32317 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0531885 | Sterimol/B1: 2.14772 | Sterimol/B2: 2.35155 | Sterimol/B3: 6.82001 | |||
| Sterimol/B4: 14.0829 | Sterimol/L: 22.9008 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 963.932 | Positive charged surface: 753.28 | Negative charged surface: 210.652 | Volume: 592.625 | |||
| Hydrophobic surface: 656.892 | Hydrophilic surface: 307.04 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 7 | ||||||
| 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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