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| SMILES: | O(Cc1ccccc1)C1CCC2C3C(CCC12C)C1(C(CC(O)(CC1)C(C(OCC)=O)(C)C) CC3)C |
| InChI: | InChI=1/C32H48O4/c1-6-35-28(33)29(2,3)32(34)19-18-30(4)23(20-32)12-13-24-25-14-15-27(31(25,5)17-16-26(24)30)36-21-22-10-8-7-9-11-22/h7-11,23-27,34H,6,12-21H2,1-5H3/t23-,24+,25+,26-,27-,30-,31-,32-/m0/s1 |
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Potential Energy Epot(MMFF94)=259.457 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 496.732 g/mol | logS: -7.78634 | SlogP: 7.2013 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0858106 | Sterimol/B1: 2.45054 | Sterimol/B2: 2.59895 | Sterimol/B3: 5.78007 | |||
| Sterimol/B4: 9.07798 | Sterimol/L: 20.528 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 773.385 | Positive charged surface: 536.803 | Negative charged surface: 236.581 | Volume: 513.25 | |||
| Hydrophobic surface: 644.134 | Hydrophilic surface: 129.251 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.