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| SMILES: | O(C(=O)c1ccc(nc1)C(OC1CC(CCC1C(C)C)C)=O)C1CC(CCC1C(C)C)C |
| InChI: | InChI=1/C27H41NO4/c1-16(2)21-10-7-18(5)13-24(21)31-26(29)20-9-12-23(28-15-20)27(30)32-25-14-19(6)8-11-22(25)17(3)4/h9,12,15-19,21-22,24-25H,7-8,10-11,13-14H2,1-6H3/t18-,19+,21+,22+,24+,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=127.378 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.628 g/mol | logS: -7.48026 | SlogP: 6.3168 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.117938 | Sterimol/B1: 2.00213 | Sterimol/B2: 3.78736 | Sterimol/B3: 5.96145 | |||
| Sterimol/B4: 9.03979 | Sterimol/L: 16.4659 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 756.061 | Positive charged surface: 539.21 | Negative charged surface: 216.851 | Volume: 462.75 | |||
| Hydrophobic surface: 595.644 | Hydrophilic surface: 160.417 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.