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| SMILES: | O1C2C3C(c4c(cc(C(C)C)c(OC)c4OC)C2NC(=O)CN2CC[NH+](CC2)C)(CCC C3(C)C)C1=O |
| InChI: | InChI=1/C29H43N3O5/c1-17(2)18-15-19-21(24(36-7)23(18)35-6)29-10-8-9-28(3,4)26(29)25(37-27(29)34)22(19)30-20(33)16-32-13-11-31(5)12-14-32/h15,17,22,25-26H,8-14,16H2,1-7H3,(H,30,33)/p+1/t22-,25-,26-,29+/m1/s1 |
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Potential Energy Epot(MMFF94)=168.242 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 514.687 g/mol | logS: -5.9225 | SlogP: 1.9134 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127504 | Sterimol/B1: 2.52966 | Sterimol/B2: 4.86312 | Sterimol/B3: 5.07345 | |||
| Sterimol/B4: 10.8739 | Sterimol/L: 18.472 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 799.617 | Positive charged surface: 658.101 | Negative charged surface: 141.516 | Volume: 520.125 | |||
| Hydrophobic surface: 605.666 | Hydrophilic surface: 193.951 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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