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| SMILES: | OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C([NH+](C)C)C(O)=C(C( =O)NCNc1cccc(C(=O)[O-])c1C(=O)[O-])C2=O |
| InChI: | InChI=1/C31H31N3O12/c1-30(45)13-7-5-9-17(35)19(13)23(36)20-14(30)10-15-22(34(2)3)24(37)21(26(39)31(15,46)25(20)38)27(40)33-11-32-16-8-4-6-12(28(41)42)18(16)29(43)44/h4-9,14-15,20,22,32,35,37,45-46H,10-11H2,1-3H3,(H,33,40)(H,41,42)(H,43,44)/p-1/t14-,15-,20+,22-,30+,31-/m0/s1 |
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Potential Energy Epot(MMFF94)=98.501 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 636.59 g/mol | logS: -4.43522 | SlogP: -3.5193 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.233369 | Sterimol/B1: 2.21296 | Sterimol/B2: 3.94238 | Sterimol/B3: 6.35832 | |||
| Sterimol/B4: 10.9979 | Sterimol/L: 16.3301 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.622 | Positive charged surface: 430.657 | Negative charged surface: 334.965 | Volume: 542 | |||
| Hydrophobic surface: 360.85 | Hydrophilic surface: 404.772 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 8 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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