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| SMILES: | O(Cc1ccccc1)C(=O)N(CCCC(NC(OCc1ccccc1)=O)C(O)=O)C(NC(OCc1ccc cc1)=O)=N |
| InChI: | InChI=1/C30H32N4O8/c31-27(33-29(38)41-20-23-13-6-2-7-14-23)34(30(39)42-21-24-15-8-3-9-16-24)18-10-17-25(26(35)36)32-28(37)40-19-22-11-4-1-5-12-22/h1-9,11-16,25H,10,17-21H2,(H,32,37)(H,35,36)(H2,31,33,38)/t25-/m1/s1 |
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Potential Energy Epot(MMFF94)=27.0226 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 576.606 g/mol | logS: -6.57983 | SlogP: 5.44537 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.212505 | Sterimol/B1: 2.43698 | Sterimol/B2: 2.7409 | Sterimol/B3: 10.3118 | |||
| Sterimol/B4: 11.5102 | Sterimol/L: 22.1575 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 958.716 | Positive charged surface: 581.013 | Negative charged surface: 377.703 | Volume: 536.375 | |||
| Hydrophobic surface: 706.473 | Hydrophilic surface: 252.243 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
