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| SMILES: | O(C)C1C(C2C(CC1OC(=O)c1cc(N)ccc1)C[NH+]1C(C2)c2[nH]c3cc(OC)c cc3c2CC1)C(OC)=O |
| InChI: | InChI=1/C30H35N3O6/c1-36-19-7-8-20-21-9-10-33-15-17-12-25(39-29(34)16-5-4-6-18(31)11-16)28(37-2)26(30(35)38-3)22(17)14-24(33)27(21)32-23(20)13-19/h4-8,11,13,17,22,24-26,28,32H,9-10,12,14-15,31H2,1-3H3/p+1/t17-,22+,24-,25-,26+,28+/m1/s1 |
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Potential Energy Epot(MMFF94)=103.745 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 534.633 g/mol | logS: -4.96713 | SlogP: 2.40587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.143539 | Sterimol/B1: 5.00579 | Sterimol/B2: 5.51521 | Sterimol/B3: 7.204 | |||
| Sterimol/B4: 7.40017 | Sterimol/L: 19.1025 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 810.173 | Positive charged surface: 626.224 | Negative charged surface: 178.75 | Volume: 511.5 | |||
| Hydrophobic surface: 662.912 | Hydrophilic surface: 147.261 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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