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| SMILES: | O=C1C(CC(CC1(CCC(=O)[O-])CCC(=O)[O-])C(=O)[O-])(CCC(=O)[O-]) CCC(=O)[O-] |
| InChI: | InChI=1/C19H26O11/c20-12(21)1-5-18(6-2-13(22)23)9-11(16(28)29)10-19(17(18)30,7-3-14(24)25)8-4-15(26)27/h11H,1-10H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)/p-5 |
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Potential Energy Epot(MMFF94)=106.227 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.366 g/mol | logS: -1.10904 | SlogP: -5.1914 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.312366 | Sterimol/B1: 4.13601 | Sterimol/B2: 4.81693 | Sterimol/B3: 6.35577 | |||
| Sterimol/B4: 6.565 | Sterimol/L: 13.028 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 623.989 | Positive charged surface: 253.092 | Negative charged surface: 370.897 | Volume: 361.75 | |||
| Hydrophobic surface: 155.667 | Hydrophilic surface: 468.322 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 10 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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