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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c( OC)ccc3)c2O)C(OC)=O |
| InChI: | InChI=1/C27H29NO11/c1-10-21(29)13(28)7-16(38-10)39-15-9-27(35,26(34)37-3)8-12-18(15)25(33)20-19(23(12)31)22(30)11-5-4-6-14(36-2)17(11)24(20)32/h4-6,10,13,15-16,21,29,31,33,35H,7-9,28H2,1-3H3/p+1/t10-,13-,15+,16+,21-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=108.214 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 544.533 g/mol | logS: -4.08457 | SlogP: -0.00843 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0654827 | Sterimol/B1: 2.31479 | Sterimol/B2: 4.63866 | Sterimol/B3: 5.71416 | |||
| Sterimol/B4: 10.0279 | Sterimol/L: 17.8953 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 796.644 | Positive charged surface: 605.025 | Negative charged surface: 191.619 | Volume: 475.375 | |||
| Hydrophobic surface: 511.501 | Hydrophilic surface: 285.143 | |||||
| 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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