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| SMILES: | OC=1C2(CC=C(C)C)C(C)(C)C(CC(CC(C(C)=C)CC=C(C)C)(C2=O)C(=O)C= 1Cc1cc(O)c(O)cc1)CC=C(C)C |
| InChI: | InChI=1/C38H52O5/c1-23(2)11-14-28(26(7)8)21-37-22-29(15-12-24(3)4)36(9,10)38(35(37)43,18-17-25(5)6)34(42)30(33(37)41)19-27-13-16-31(39)32(40)20-27/h11-13,16-17,20,28-29,39-40,42H,7,14-15,18-19,21-22H2,1-6,8-10H3/t28-,29-,37-,38+/m1/s1 |
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Potential Energy Epot(MMFF94)=430.431 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 588.829 g/mol | logS: -10.2814 | SlogP: 9.27437 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.353576 | Sterimol/B1: 4.41813 | Sterimol/B2: 6.06049 | Sterimol/B3: 6.07512 | |||
| Sterimol/B4: 10.058 | Sterimol/L: 17.6997 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 872.677 | Positive charged surface: 581.181 | Negative charged surface: 291.497 | Volume: 602.875 | |||
| Hydrophobic surface: 695.933 | Hydrophilic surface: 176.744 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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