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| SMILES: | OC1CCC2C(CC3[NH+](CCC34c3c(NC4=O)cccc3)C2)C1C(OC)=O |
| InChI: | InChI=1/C21H26N2O4/c1-27-19(25)18-13-10-17-21(14-4-2-3-5-15(14)22-20(21)26)8-9-23(17)11-12(13)6-7-16(18)24/h2-5,12-13,16-18,24H,6-11H2,1H3,(H,22,26)/p+1/t12-,13-,16-,17-,18+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.231 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.457 g/mol | logS: -2.76183 | SlogP: 0.1137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.185374 | Sterimol/B1: 2.22473 | Sterimol/B2: 4.34838 | Sterimol/B3: 5.25384 | |||
| Sterimol/B4: 9.74337 | Sterimol/L: 12.9663 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.435 | Positive charged surface: 435.319 | Negative charged surface: 160.116 | Volume: 355.5 | |||
| Hydrophobic surface: 452.195 | Hydrophilic surface: 143.24 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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