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| SMILES: | O1C(CO)C(NC(=O)C(\N=C/c2cc3OCOc3cc2)Cc2ccc(OC)cc2)C([O-])C1n 1c2ncnc(N(C)C)c2nc1 |
| InChI: | InChI=1/C30H32N7O7/c1-36(2)27-25-28(33-14-32-27)37(15-34-25)30-26(39)24(23(13-38)44-30)35-29(40)20(10-17-4-7-19(41-3)8-5-17)31-12-18-6-9-21-22(11-18)43-16-42-21/h4-9,11-12,14-15,20,23-24,26,30,38H,10,13,16H2,1-3H3,(H,35,40)/q-1/b31-12-/t20-,23+,24-,26+,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=153.317 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 602.628 g/mol | logS: -5.34591 | SlogP: 1.62907 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.122909 | Sterimol/B1: 2.90244 | Sterimol/B2: 4.02462 | Sterimol/B3: 7.18029 | |||
| Sterimol/B4: 8.91746 | Sterimol/L: 22.1701 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 902.791 | Positive charged surface: 666.608 | Negative charged surface: 236.183 | Volume: 553.375 | |||
| Hydrophobic surface: 645.509 | Hydrophilic surface: 257.282 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 10 | 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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