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| SMILES: | O1c2c(ccc(OCC(=O)NC(CC(C)C)C(=O)[O-])c2)C(=O)C(c2cc3OCCCOc3c c2)=C1C |
| InChI: | InChI=1/C27H29NO8/c1-15(2)11-20(27(31)32)28-24(29)14-35-18-6-7-19-22(13-18)36-16(3)25(26(19)30)17-5-8-21-23(12-17)34-10-4-9-33-21/h5-8,12-13,15,20H,4,9-11,14H2,1-3H3,(H,28,29)(H,31,32)/p-1/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=126.44 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 494.52 g/mol | logS: -7.05547 | SlogP: 2.5138 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0323332 | Sterimol/B1: 2.39961 | Sterimol/B2: 3.3524 | Sterimol/B3: 5.33456 | |||
| Sterimol/B4: 7.56473 | Sterimol/L: 23.865 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 813.216 | Positive charged surface: 522.914 | Negative charged surface: 290.303 | Volume: 460.125 | |||
| Hydrophobic surface: 602.124 | Hydrophilic surface: 211.092 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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