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| SMILES: | O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH+]2CCC(O)(CC2)Cc2ccccc2)C1=O |
| InChI: | InChI=1/C27H37NO3/c1-19-7-6-10-26(2)17-24-21(15-23(19)26)22(25(29)31-24)18-28-13-11-27(30,12-14-28)16-20-8-4-3-5-9-20/h3-5,8-9,21-24,30H,1,6-7,10-18H2,2H3/p+1/t21-,22-,23-,24-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=79.6207 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.605 g/mol | logS: -5.44085 | SlogP: 2.95307 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0674616 | Sterimol/B1: 2.13028 | Sterimol/B2: 5.28166 | Sterimol/B3: 5.44816 | |||
| Sterimol/B4: 6.16278 | Sterimol/L: 19.4306 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.794 | Positive charged surface: 502.352 | Negative charged surface: 201.442 | Volume: 441.375 | |||
| Hydrophobic surface: 583.95 | Hydrophilic surface: 119.844 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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