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| SMILES: | O1C2C3C(c4c(cc(C(C)C)c(OC)c4OC)C2NC(=O)C[NH2+]C(C)(C)C)(CCCC 3(C)C)C1=O |
| InChI: | InChI=1/C28H42N2O5/c1-15(2)16-13-17-19(22(34-9)21(16)33-8)28-12-10-11-27(6,7)24(28)23(35-25(28)32)20(17)30-18(31)14-29-26(3,4)5/h13,15,20,23-24,29H,10-12,14H2,1-9H3,(H,30,31)/p+1/t20-,23-,24+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=132.756 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 487.661 g/mol | logS: -6.72645 | SlogP: 3.445 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.133814 | Sterimol/B1: 2.56562 | Sterimol/B2: 4.5909 | Sterimol/B3: 4.85159 | |||
| Sterimol/B4: 12.148 | Sterimol/L: 17.3041 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.768 | Positive charged surface: 598.059 | Negative charged surface: 187.709 | Volume: 500 | |||
| Hydrophobic surface: 579.926 | Hydrophilic surface: 205.842 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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