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| SMILES: | O1C(=O)C(=CCC1C(O)(C)C1CCC2(C3=C(CCC12C)C=C1C(CC3)C(OC(=O)C= C1)(C)C)C)C |
| InChI: | InChI=1/C30H40O5/c1-18-7-11-24(34-26(18)32)30(6,33)23-14-16-28(4)22-10-9-21-19(8-12-25(31)35-27(21,2)3)17-20(22)13-15-29(23,28)5/h7-8,12,17,21,23-24,33H,9-11,13-16H2,1-6H3/t21-,23-,24+,28+,29-,30-/m1/s1 |
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Potential Energy Epot(MMFF94)=487.882 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.645 g/mol | logS: -6.71532 | SlogP: 5.7402 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0823632 | Sterimol/B1: 2.18767 | Sterimol/B2: 3.56333 | Sterimol/B3: 4.60362 | |||
| Sterimol/B4: 8.97348 | Sterimol/L: 17.7286 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.127 | Positive charged surface: 439.166 | Negative charged surface: 248.961 | Volume: 461.5 | |||
| Hydrophobic surface: 498.022 | Hydrophilic surface: 190.105 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.