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| SMILES: | O(C)C1C(C2C(CC1OC(=O)c1ccc(N)cc1)C[NH+]1C(C2)c2[nH]c3cc(OC)c cc3c2CC1)C(OC)=O |
| InChI: | InChI=1/C30H35N3O6/c1-36-19-8-9-20-21-10-11-33-15-17-12-25(39-29(34)16-4-6-18(31)7-5-16)28(37-2)26(30(35)38-3)22(17)14-24(33)27(21)32-23(20)13-19/h4-9,13,17,22,24-26,28,32H,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)=106.118 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: 0.138768 | Sterimol/B1: 4.95159 | Sterimol/B2: 5.6619 | Sterimol/B3: 7.4264 | |||
| Sterimol/B4: 7.43573 | Sterimol/L: 19.4557 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 812.517 | Positive charged surface: 629.505 | Negative charged surface: 177.639 | Volume: 509.875 | |||
| Hydrophobic surface: 665.365 | Hydrophilic surface: 147.152 | |||||
| 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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