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| SMILES: | O1C2C(OC(OC2)c2ccccc2)C(NC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1CN C(=O)C |
| InChI: | InChI=1/C30H30N2O7/c1-19(33)31-17-23-26(38-29(35)21-13-7-3-8-14-21)25(32-28(34)20-11-5-2-6-12-20)27-24(37-23)18-36-30(39-27)22-15-9-4-10-16-22/h2-16,23-27,30H,17-18H2,1H3,(H,31,33)(H,32,34)/t23-,24+,25+,26+,27+,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=132.121 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 530.577 g/mol | logS: -6.26124 | SlogP: 3.1238 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.249924 | Sterimol/B1: 2.20712 | Sterimol/B2: 3.42927 | Sterimol/B3: 7.89486 | |||
| Sterimol/B4: 12.6912 | Sterimol/L: 17.8191 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 845.503 | Positive charged surface: 495.135 | Negative charged surface: 350.368 | Volume: 495.875 | |||
| Hydrophobic surface: 740.417 | Hydrophilic surface: 105.086 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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.