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| SMILES: | O1C(C)C(O)C(NC(=O)C([NH3+])CC[NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c (C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C |
| InChI: | InChI=1/C31H37N3O11/c1-12-25(36)17(34-30(41)16(33)7-8-32)9-20(44-12)45-19-11-31(42,13(2)35)10-15-22(19)29(40)24-23(27(15)38)26(37)14-5-4-6-18(43-3)21(14)28(24)39/h4-6,12,16-17,19-20,25,36,38,40,42H,7-11,32-33H2,1-3H3,(H,34,41)/p+1/t12-,16+,17+,19-,20-,25+,31-/m0/s1 |
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Potential Energy Epot(MMFF94)=151.517 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 629.663 g/mol | logS: -4.05642 | SlogP: -1.47563 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0923151 | Sterimol/B1: 2.2274 | Sterimol/B2: 4.12442 | Sterimol/B3: 6.96779 | |||
| Sterimol/B4: 12.0216 | Sterimol/L: 19.3206 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 911.21 | Positive charged surface: 667.921 | Negative charged surface: 243.288 | Volume: 562 | |||
| Hydrophobic surface: 521.823 | Hydrophilic surface: 389.387 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 11 | 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 | ||||
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