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| SMILES: | OC1C2C3CCC(C(CCC(=O)NCC[NH3+])C)C3(CCC2C2(C(C1)CC(O)CC2)C)C |
| InChI: | InChI=1/C26H46N2O3/c1-16(4-7-23(31)28-13-12-27)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(29)14-17(25)15-22(24)30/h16-22,24,29-30H,4-15,27H2,1-3H3,(H,28,31)/p+1/t16-,17+,18-,19+,20+,21+,22-,24+,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=100.121 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.673 g/mol | logS: -6.10755 | SlogP: 2.7514 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0823453 | Sterimol/B1: 3.97643 | Sterimol/B2: 4.64387 | Sterimol/B3: 4.90671 | |||
| Sterimol/B4: 5.86839 | Sterimol/L: 20.4994 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.529 | Positive charged surface: 596.512 | Negative charged surface: 130.017 | Volume: 463.5 | |||
| Hydrophobic surface: 479.787 | Hydrophilic surface: 246.742 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 10 | ||||||
| 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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