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| SMILES: | O1C(C)C(O)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(cc(C)c( c3)C)C1=O)c2O)C(=O)CO |
| InChI: | InChI=1/C28H31NO10/c1-10-4-13-14(5-11(10)2)25(34)22-21(24(13)33)26(35)15-7-28(37,18(31)9-30)8-17(20(15)27(22)36)39-19-6-16(29)23(32)12(3)38-19/h4-5,12,16-17,19,23,30,32,35-37H,6-9,29H2,1-3H3/p+1/t12-,16-,17-,19+,23+,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=96.7719 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 542.561 g/mol | logS: -4.70267 | SlogP: -0.01179 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0965739 | Sterimol/B1: 4.17803 | Sterimol/B2: 4.88331 | Sterimol/B3: 5.46682 | |||
| Sterimol/B4: 7.33346 | Sterimol/L: 17.6706 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 775.604 | Positive charged surface: 529.175 | Negative charged surface: 246.428 | Volume: 482.625 | |||
| Hydrophobic surface: 459.182 | Hydrophilic surface: 316.422 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 3 | Oprea's lead like rule: 0 | ||||
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