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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+]CCCC)C |
| InChI: | InChI=1/C31H40N2O9/c1-5-6-10-33-15(3)31(39)12-17-23(20(13-31)42-21-11-18(32)26(34)14(2)41-21)30(38)25-24(28(17)36)27(35)16-8-7-9-19(40-4)22(16)29(25)37/h7-9,14-15,18,20-21,26,33-34,36,38-39H,5-6,10-13,32H2,1-4H3/p+1/t14-,15+,18+,20-,21+,26+,31-/m0/s1 |
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Potential Energy Epot(MMFF94)=128.103 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 586.682 g/mol | logS: -4.79036 | SlogP: 0.57057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0698239 | Sterimol/B1: 2.69024 | Sterimol/B2: 2.72077 | Sterimol/B3: 5.89609 | |||
| Sterimol/B4: 12.7733 | Sterimol/L: 20.7872 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 883.995 | Positive charged surface: 659.346 | Negative charged surface: 224.649 | Volume: 548.375 | |||
| Hydrophobic surface: 605.209 | Hydrophilic surface: 278.786 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | 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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