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| SMILES: | O(C)c1cc2N(C3C4(C5[NH+](CC4)CC=CC5(CC)C(O)C3(O)CO)c2cc1C(c1c cc(OC)cc1)c1[nH]c2c(c1)cccc2)C |
| InChI: | InChI=1/C38H43N3O5/c1-5-36-15-8-17-41-18-16-37(33(36)41)27-20-26(31(46-4)21-30(27)40(2)34(37)38(44,22-42)35(36)43)32(23-11-13-25(45-3)14-12-23)29-19-24-9-6-7-10-28(24)39-29/h6-15,19-21,32-35,39,42-44H,5,16-18,22H2,1-4H3/p+1/t32-,33+,34+,35-,36-,37-,38-/m1/s1 |
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Potential Energy Epot(MMFF94)=217.058 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 622.786 g/mol | logS: -6.12771 | SlogP: 3.1428 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.44282 | Sterimol/B1: 4.30085 | Sterimol/B2: 5.0729 | Sterimol/B3: 9.56451 | |||
| Sterimol/B4: 10.9691 | Sterimol/L: 15.1199 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 889.785 | Positive charged surface: 674.225 | Negative charged surface: 210.679 | Volume: 614.25 | |||
| Hydrophobic surface: 735.406 | Hydrophilic surface: 154.379 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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