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| SMILES: | O1C(CO)C(NC(=O)C(\N=C/c2ccc(OC)cc2)Cc2ccc(OC)cc2)C([O-])C1n1 c2ncnc(N(C)C)c2nc1 |
| InChI: | InChI=1/C30H34N7O6/c1-36(2)27-25-28(33-16-32-27)37(17-34-25)30-26(39)24(23(15-38)43-30)35-29(40)22(13-18-5-9-20(41-3)10-6-18)31-14-19-7-11-21(42-4)12-8-19/h5-12,14,16-17,22-24,26,30,38H,13,15H2,1-4H3,(H,35,40)/q-1/b31-14-/t22-,23+,24-,26+,30-/m1/s1 |
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Potential Energy Epot(MMFF94)=159.686 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 588.645 g/mol | logS: -5.44119 | SlogP: 1.90897 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122783 | Sterimol/B1: 2.88941 | Sterimol/B2: 3.96095 | Sterimol/B3: 7.82929 | |||
| Sterimol/B4: 8.32236 | Sterimol/L: 23.4451 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 902.773 | Positive charged surface: 677.862 | Negative charged surface: 224.911 | Volume: 555.25 | |||
| Hydrophobic surface: 693.324 | Hydrophilic surface: 209.449 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 9 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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