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| SMILES: | O1CC[NH+](CC1)CC(=O)NC1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C |
| InChI: | InChI=1/C25H42N2O3/c1-24-9-7-18(28)15-17(24)3-4-19-20-5-6-22(25(20,2)10-8-21(19)24)26-23(29)16-27-11-13-30-14-12-27/h17-22,28H,3-16H2,1-2H3,(H,26,29)/p+1/t17-,18-,19-,20+,21-,22+,24-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=116.489 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.63 g/mol | logS: -5.19251 | SlogP: 1.7899 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0552969 | Sterimol/B1: 2.34425 | Sterimol/B2: 3.12977 | Sterimol/B3: 5.40086 | |||
| Sterimol/B4: 6.06176 | Sterimol/L: 20.7378 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 690.694 | Positive charged surface: 571.033 | Negative charged surface: 119.661 | Volume: 439.75 | |||
| Hydrophobic surface: 556.261 | Hydrophilic surface: 134.433 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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