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| SMILES: | O(C)c1cc2c3c([nH]c2cc1Cc1cc(OC)c(OC)cc1)C1(C2[NH+](CC(C1)CC2 CC)CC3)C(OC)=O |
| InChI: | InChI=1/C31H38N2O5/c1-6-20-12-19-16-31(30(34)38-5)28-22(9-10-33(17-19)29(20)31)23-15-26(36-3)21(14-24(23)32-28)11-18-7-8-25(35-2)27(13-18)37-4/h7-8,13-15,19-20,29,32H,6,9-12,16-17H2,1-5H3/p+1/t19-,20+,29+,31-/m0/s1 |
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Potential Energy Epot(MMFF94)=142.755 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 519.662 g/mol | logS: -5.72777 | SlogP: 3.45464 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103302 | Sterimol/B1: 4.82007 | Sterimol/B2: 4.92912 | Sterimol/B3: 5.25745 | |||
| Sterimol/B4: 6.65128 | Sterimol/L: 20.3015 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 825.421 | Positive charged surface: 680.664 | Negative charged surface: 139.177 | Volume: 517.375 | |||
| Hydrophobic surface: 745.606 | Hydrophilic surface: 79.815 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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