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| SMILES: | O1C(C)C(O)C(NCC#N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(O C)ccc3)c2O)C(=O)CO |
| InChI: | InChI=1/C29H30N2O11/c1-12-24(34)15(31-7-6-30)8-19(41-12)42-17-10-29(39,18(33)11-32)9-14-21(17)28(38)23-22(26(14)36)25(35)13-4-3-5-16(40-2)20(13)27(23)37/h3-5,12,15,17,19,24,31-32,34,36,38-39H,7-11H2,1-2H3/t12-,15-,17+,19+,24-,29+/m1/s1 |
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Potential Energy Epot(MMFF94)=191.9 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 582.562 g/mol | logS: -4.28255 | SlogP: 0.251254 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0631139 | Sterimol/B1: 3.32983 | Sterimol/B2: 5.30394 | Sterimol/B3: 6.50447 | |||
| Sterimol/B4: 9.81724 | Sterimol/L: 18.7559 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 822.669 | Positive charged surface: 562.096 | Negative charged surface: 260.573 | Volume: 503.25 | |||
| Hydrophobic surface: 434.275 | Hydrophilic surface: 388.394 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 13 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.