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| SMILES: | O1C2C34C5(C6C(C2(OC)C=C5)C(=O)N(C6=O)c2ccccc2)C(N(CC3)C)Cc2c 4c1c(O)cc2 |
| InChI: | InChI=1/C28H26N2O5/c1-29-13-12-27-19-15-8-9-17(31)22(19)35-25(27)28(34-2)11-10-26(27,18(29)14-15)20-21(28)24(33)30(23(20)32)16-6-4-3-5-7-16/h3-11,18,20-21,25,31H,12-14H2,1-2H3/t18-,20+,21+,25+,26+,27+,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=351.538 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 470.525 g/mol | logS: -3.9554 | SlogP: 2.41197 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103586 | Sterimol/B1: 1.98012 | Sterimol/B2: 3.9208 | Sterimol/B3: 4.34394 | |||
| Sterimol/B4: 11.0655 | Sterimol/L: 17.6385 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.474 | Positive charged surface: 444.865 | Negative charged surface: 206.609 | Volume: 418.25 | |||
| Hydrophobic surface: 523.117 | Hydrophilic surface: 128.357 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.