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| SMILES: | OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C([NH+](C)C)C(O)=C(C( =O)NCN1CCCC1)C2=O |
| InChI: | InChI=1/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,18,20,31,33,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/p+1/t14-,15-,18-,20-,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=59.0571 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 528.582 g/mol | logS: -2.83499 | SlogP: -1.2626 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.101934 | Sterimol/B1: 2.15105 | Sterimol/B2: 4.38885 | Sterimol/B3: 6.80993 | |||
| Sterimol/B4: 7.39503 | Sterimol/L: 20.7869 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.681 | Positive charged surface: 526.531 | Negative charged surface: 234.15 | Volume: 480.375 | |||
| Hydrophobic surface: 477.903 | Hydrophilic surface: 282.778 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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