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| SMILES: | O(C(=O)C)C1C2(C3[NH+](CCC34C(N(c3cc(OC)ccc34)C)C1(O)C(OC)=O) CC=C2)CCCC |
| InChI: | InChI=1/C27H36N2O6/c1-6-7-11-25-12-8-14-29-15-13-26(21(25)29)19-10-9-18(33-4)16-20(19)28(3)22(26)27(32,24(31)34-5)23(25)35-17(2)30/h8-10,12,16,21-23,32H,6-7,11,13-15H2,1-5H3/p+1/t21-,22-,23+,25-,26+,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=163.722 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.601 g/mol | logS: -4.44834 | SlogP: 1.0044 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.157148 | Sterimol/B1: 2.48546 | Sterimol/B2: 4.34031 | Sterimol/B3: 6.03694 | |||
| Sterimol/B4: 7.03467 | Sterimol/L: 17.898 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.773 | Positive charged surface: 540.354 | Negative charged surface: 157.419 | Volume: 471 | |||
| Hydrophobic surface: 577.098 | Hydrophilic surface: 120.675 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 0 | Oprea's lead like rule: 0 | ||||
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