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| SMILES: | O(C(=O)C)C1C2(C3[NH+](CCC34C(N(c3cc(OC)ccc34)C)C1(O)C(OC)=O) CC=C2)CC |
| InChI: | InChI=1/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21-,23-,24-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=179.284 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 457.547 g/mol | logS: -3.4179 | SlogP: 0.2242 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.251514 | Sterimol/B1: 2.1718 | Sterimol/B2: 3.09351 | Sterimol/B3: 8.06134 | |||
| Sterimol/B4: 8.83324 | Sterimol/L: 17.2081 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.067 | Positive charged surface: 526.031 | Negative charged surface: 146.036 | Volume: 439.25 | |||
| Hydrophobic surface: 557.133 | Hydrophilic surface: 114.934 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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