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| SMILES: | O(Cc1c(cccc1C)C)c1cc2cc(n(c2cc1)CCCCCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C24H27NO5/c1-16-7-6-8-17(2)20(16)15-30-19-10-11-21-18(13-19)14-22(24(28)29)25(21)12-5-3-4-9-23(26)27/h6-8,10-11,13-14H,3-5,9,12,15H2,1-2H3,(H,26,27)(H,28,29)/p-2 |
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Potential Energy Epot(MMFF94)=66.1884 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.466 g/mol | logS: -5.4612 | SlogP: 3.04374 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0699793 | Sterimol/B1: 2.40353 | Sterimol/B2: 4.30403 | Sterimol/B3: 6.58744 | |||
| Sterimol/B4: 9.07643 | Sterimol/L: 20.0113 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.668 | Positive charged surface: 396.685 | Negative charged surface: 312.823 | Volume: 399 | |||
| Hydrophobic surface: 525.546 | Hydrophilic surface: 189.122 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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