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| SMILES: | O(C)C1C(C2C(CC1OC(=O)c1cc(N(C)C)ccc1)C[NH+]1C(C2)c2[nH]c3cc( OC)ccc3c2CC1)C(OC)=O |
| InChI: | InChI=1/C32H39N3O6/c1-34(2)20-8-6-7-18(13-20)31(36)41-27-14-19-17-35-12-11-23-22-10-9-21(38-3)15-25(22)33-29(23)26(35)16-24(19)28(30(27)39-4)32(37)40-5/h6-10,13,15,19,24,26-28,30,33H,11-12,14,16-17H2,1-5H3/p+1/t19-,24+,26-,27-,28+,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=114.592 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 562.687 g/mol | logS: -5.17366 | SlogP: 2.88967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102227 | Sterimol/B1: 2.34763 | Sterimol/B2: 5.08113 | Sterimol/B3: 5.62627 | |||
| Sterimol/B4: 11.9115 | Sterimol/L: 23.3536 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 879.799 | Positive charged surface: 707.175 | Negative charged surface: 166.309 | Volume: 549.625 | |||
| Hydrophobic surface: 792.997 | Hydrophilic surface: 86.802 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
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