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| SMILES: | O1C(O)C(C2C(C[NH+]3C(C2)c2[nH]c4c(c2CC3)cccc4)C1C)C(OC)=O |
| InChI: | InChI=1/C21H26N2O4/c1-11-15-10-23-8-7-13-12-5-3-4-6-16(12)22-19(13)17(23)9-14(15)18(20(24)26-2)21(25)27-11/h3-6,11,14-15,17-18,21-22,25H,7-10H2,1-2H3/p+1/t11-,14+,15-,17+,18-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=39.6274 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.457 g/mol | logS: -2.82343 | SlogP: 0.90787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0858844 | Sterimol/B1: 2.40545 | Sterimol/B2: 3.0135 | Sterimol/B3: 4.10793 | |||
| Sterimol/B4: 9.35652 | Sterimol/L: 16.4093 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.733 | Positive charged surface: 457.538 | Negative charged surface: 154.592 | Volume: 359.25 | |||
| Hydrophobic surface: 486.203 | Hydrophilic surface: 131.53 | |||||
| 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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