 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OC)ccc3)c2O)C([NH2+]CCCO)C |
| InChI: | InChI=1/C30H38N2O10/c1-13-25(34)17(31)10-20(41-13)42-19-12-30(39,14(2)32-8-5-9-33)11-16-22(19)29(38)24-23(27(16)36)26(35)15-6-4-7-18(40-3)21(15)28(24)37/h4,6-7,13-14,17,19-20,25,32-34,36,38-39H,5,8-12,31H2,1-3H3/p+2/t13-,14-,17-,19+,20+,25+,30+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=108.456 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 588.654 g/mol | logS: -3.74539 | SlogP: -0.84713 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.10145 | Sterimol/B1: 2.70883 | Sterimol/B2: 2.70995 | Sterimol/B3: 6.39079 | |||
| Sterimol/B4: 12.6873 | Sterimol/L: 19.5011 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 871.89 | Positive charged surface: 669.45 | Negative charged surface: 202.44 | Volume: 534.75 | |||
| Hydrophobic surface: 566.743 | Hydrophilic surface: 305.147 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
|
