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| SMILES: | O(C)c1c(cccc1OC)C(C[NH2+]CC(O)COCC=1C2CC(CC=1)C2(C)C)c1c2c([ nH]c1)cccc2 |
| InChI: | InChI=1/C31H40N2O4/c1-31(2)21-13-12-20(27(31)14-21)18-37-19-22(34)15-32-16-25(24-9-7-11-29(35-3)30(24)36-4)26-17-33-28-10-6-5-8-23(26)28/h5-12,17,21-22,25,27,32-34H,13-16,18-19H2,1-4H3/p+1/t21-,22+,25+,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=128.199 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 505.679 g/mol | logS: -6.35128 | SlogP: 4.2503 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.060358 | Sterimol/B1: 3.51845 | Sterimol/B2: 5.45393 | Sterimol/B3: 5.89415 | |||
| Sterimol/B4: 6.76081 | Sterimol/L: 23.5534 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 870.677 | Positive charged surface: 606.799 | Negative charged surface: 188.108 | Volume: 522.5 | |||
| Hydrophobic surface: 733.324 | Hydrophilic surface: 137.353 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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