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| SMILES: | Clc1cc(cc(C(=O)[O-])c1O)C(=CCC12CC3CC(C1)CC(C2)C3)c1cc(C(=O) [O-])c(O)c(Cl)c1 |
| InChI: | InChI=1/C27H26Cl2O6/c28-21-8-16(6-19(23(21)30)25(32)33)18(17-7-20(26(34)35)24(31)22(29)9-17)1-2-27-10-13-3-14(11-27)5-15(4-13)12-27/h1,6-9,13-15,30-31H,2-5,10-12H2,(H,32,33)(H,34,35)/p-2/t13-,14+,15-,27+ |
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Potential Energy Epot(MMFF94)=64.3402 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 515.389 g/mol | logS: -10.6399 | SlogP: 3.98709 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.189279 | Sterimol/B1: 4.11725 | Sterimol/B2: 4.55897 | Sterimol/B3: 5.87672 | |||
| Sterimol/B4: 9.01049 | Sterimol/L: 14.9165 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.917 | Positive charged surface: 361.535 | Negative charged surface: 365.382 | Volume: 444 | |||
| Hydrophobic surface: 502.026 | Hydrophilic surface: 224.891 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 0 | ||||
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