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| SMILES: | O1C2=C(C3(C(C4C(CC3)C3(C5(OC5C4)CC(OC(=O)C)CC3)C)C2)C)C(=CC1 =O)C |
| InChI: | InChI=1/C25H32O5/c1-13-9-21(27)29-19-11-18-16-10-20-25(30-20)12-15(28-14(2)26)5-8-24(25,4)17(16)6-7-23(18,3)22(13)19/h9,15-18,20H,5-8,10-12H2,1-4H3/t15-,16+,17-,18-,20+,23+,24+,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=146.136 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.526 g/mol | logS: -5.68554 | SlogP: 4.4592 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.140278 | Sterimol/B1: 2.30164 | Sterimol/B2: 4.52296 | Sterimol/B3: 5.57215 | |||
| Sterimol/B4: 7.46206 | Sterimol/L: 16.8171 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.078 | Positive charged surface: 382.764 | Negative charged surface: 238.314 | Volume: 395.375 | |||
| Hydrophobic surface: 467.162 | Hydrophilic surface: 153.916 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.