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| SMILES: | Oc1c(O)cc(cc1O)C(=O)NC1CCC(CC1)CC1CCC(NC(=O)c2cc(O)c(O)c(O)c 2)CC1 |
| InChI: | InChI=1/C27H34N2O8/c30-20-10-16(11-21(31)24(20)34)26(36)28-18-5-1-14(2-6-18)9-15-3-7-19(8-4-15)29-27(37)17-12-22(32)25(35)23(33)13-17/h10-15,18-19,30-35H,1-9H2,(H,28,36)(H,29,37)/t14-,15-,18-,19+ |
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Potential Energy Epot(MMFF94)=115.326 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 514.575 g/mol | logS: -4.5064 | SlogP: 3.5877 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0540029 | Sterimol/B1: 2.92205 | Sterimol/B2: 3.95603 | Sterimol/B3: 5.91554 | |||
| Sterimol/B4: 6.69402 | Sterimol/L: 23.6408 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 830.743 | Positive charged surface: 562.903 | Negative charged surface: 267.84 | Volume: 475.375 | |||
| Hydrophobic surface: 477.705 | Hydrophilic surface: 353.038 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.