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| SMILES: | O(CC(O)Cn1c2c(nc1NC(Cc1ccccc1)C(=O)[O-])N(C)C(=O)NC2=O)c1ccc (cc1)C |
| InChI: | InChI=1/C25H27N5O6/c1-15-8-10-18(11-9-15)36-14-17(31)13-30-20-21(29(2)25(35)28-22(20)32)27-24(30)26-19(23(33)34)12-16-6-4-3-5-7-16/h3-11,17,19,31H,12-14H2,1-2H3,(H,26,27)(H,33,34)(H,28,32,35)/p-1/t17-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=36.8185 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 492.512 g/mol | logS: -5.39428 | SlogP: 0.97049 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.161311 | Sterimol/B1: 5.21005 | Sterimol/B2: 5.65857 | Sterimol/B3: 6.10628 | |||
| Sterimol/B4: 6.56412 | Sterimol/L: 18.5395 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.959 | Positive charged surface: 452.626 | Negative charged surface: 292.333 | Volume: 449.25 | |||
| Hydrophobic surface: 509.355 | Hydrophilic surface: 235.604 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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