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| SMILES: | OC12C(CC3C(C1=O)=C(O)c1c(C3)c(N(C)C)ccc1O)C([NH+](C)C)C(=O)C (C(=O)N)C2=O |
| InChI: | InChI=1/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,16-17,27-28,33H,7-8H2,1-4H3,(H2,24,32)/p+1/t9-,11+,16-,17-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=95.1374 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.491 g/mol | logS: -2.32957 | SlogP: -2.01393 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.184929 | Sterimol/B1: 2.17264 | Sterimol/B2: 3.33222 | Sterimol/B3: 5.91443 | |||
| Sterimol/B4: 9.15221 | Sterimol/L: 14.9964 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.996 | Positive charged surface: 464.072 | Negative charged surface: 168.924 | Volume: 411 | |||
| Hydrophobic surface: 356.041 | Hydrophilic surface: 276.955 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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