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| SMILES: | O(CCCCNC(=O)c1cc(O)c2c(cccc2)c1O)c1ccc(cc1C(CC)(C)C)C(CC)(C) C |
| InChI: | InChI=1/C31H41NO4/c1-7-30(3,4)21-15-16-27(25(19-21)31(5,6)8-2)36-18-12-11-17-32-29(35)24-20-26(33)22-13-9-10-14-23(22)28(24)34/h9-10,13-16,19-20,33-34H,7-8,11-12,17-18H2,1-6H3,(H,32,35) |
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Potential Energy Epot(MMFF94)=161.051 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 491.672 g/mol | logS: -9.6894 | SlogP: 7.2152 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.017557 | Sterimol/B1: 2.55719 | Sterimol/B2: 3.54725 | Sterimol/B3: 3.83211 | |||
| Sterimol/B4: 10.6238 | Sterimol/L: 23.964 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 856.748 | Positive charged surface: 565.749 | Negative charged surface: 279.622 | Volume: 509.125 | |||
| Hydrophobic surface: 634.511 | Hydrophilic surface: 222.237 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.