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| SMILES: | O1CC2C(C(c3c(cc4OCOc4c3)C2NC(=O)c2ccc(cc2)C#N)c2cc(OC)c(O)c( OC)c2)C1=O |
| InChI: | InChI=1/C29H24N2O8/c1-35-22-7-16(8-23(36-2)27(22)32)24-17-9-20-21(39-13-38-20)10-18(17)26(19-12-37-29(34)25(19)24)31-28(33)15-5-3-14(11-30)4-6-15/h3-10,19,24-26,32H,12-13H2,1-2H3,(H,31,33)/t19-,24-,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=177.819 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 528.517 g/mol | logS: -5.5599 | SlogP: 3.51108 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110403 | Sterimol/B1: 2.18633 | Sterimol/B2: 4.51374 | Sterimol/B3: 6.72612 | |||
| Sterimol/B4: 8.22035 | Sterimol/L: 20.6253 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 768.403 | Positive charged surface: 520.258 | Negative charged surface: 248.145 | Volume: 466 | |||
| Hydrophobic surface: 506.949 | Hydrophilic surface: 261.454 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.