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| SMILES: | O1C2C(CC3C(C2)(CCCC23OC2)C)C(C[NH+](CC(C(O)c2ccccc2)C)C)C1=O |
| InChI: | InChI=1/C26H37NO4/c1-17(23(28)18-8-5-4-6-9-18)14-27(3)15-20-19-12-22-25(2,13-21(19)31-24(20)29)10-7-11-26(22)16-30-26/h4-6,8-9,17,19-23,28H,7,10-16H2,1-3H3/p+1/t17-,19-,20-,21-,22-,23-,25-,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=76.9437 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 428.593 g/mol | logS: -4.4021 | SlogP: 2.4933 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0893704 | Sterimol/B1: 3.68935 | Sterimol/B2: 4.11064 | Sterimol/B3: 4.76931 | |||
| Sterimol/B4: 7.10484 | Sterimol/L: 19.1959 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.406 | Positive charged surface: 492.647 | Negative charged surface: 221.76 | Volume: 442.25 | |||
| Hydrophobic surface: 553.303 | Hydrophilic surface: 161.103 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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