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| SMILES: | OC1CC2=CCC3C(CCC4(C3Cc3c4nc4c(cccc4)c3C(=O)[O-])C)C2(CC1)C |
| InChI: | InChI=1/C27H31NO3/c1-26-11-9-16(29)13-15(26)7-8-17-20(26)10-12-27(2)21(17)14-19-23(25(30)31)18-5-3-4-6-22(18)28-24(19)27/h3-7,16-17,20-21,29H,8-14H2,1-2H3,(H,30,31)/p-1/t16-,17-,20+,21-,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=119.631 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.541 g/mol | logS: -6.04967 | SlogP: 3.93567 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0744176 | Sterimol/B1: 2.019 | Sterimol/B2: 3.96747 | Sterimol/B3: 5.93868 | |||
| Sterimol/B4: 5.97151 | Sterimol/L: 18.5755 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.404 | Positive charged surface: 402.072 | Negative charged surface: 229.622 | Volume: 410.375 | |||
| Hydrophobic surface: 479.45 | Hydrophilic surface: 157.954 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| 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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