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| SMILES: | O1C(C)C(O)C([NH2+]C(C)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1 =O)c(OC)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C30H35NO10/c1-12(2)31-17-9-20(40-13(3)25(17)33)41-19-11-30(38,14(4)32)10-16-22(19)29(37)24-23(27(16)35)26(34)15-7-6-8-18(39-5)21(15)28(24)36/h6-8,12-13,17,19-20,25,31,33,35,37-38H,9-11H2,1-5H3/p+1/t13-,17-,19+,20+,25+,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=111.19 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 570.615 g/mol | logS: -4.74511 | SlogP: 1.13747 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0765973 | Sterimol/B1: 2.26833 | Sterimol/B2: 6.12338 | Sterimol/B3: 6.74545 | |||
| Sterimol/B4: 8.88526 | Sterimol/L: 17.7627 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 850.782 | Positive charged surface: 596.753 | Negative charged surface: 254.029 | Volume: 520.5 | |||
| Hydrophobic surface: 587.519 | Hydrophilic surface: 263.263 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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