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| SMILES: | O1C23C(CCC(C2CCC2(OC23)C)C)C(C[NH+]2CCC(CC2)C(O)(c2ccccc2)c2 ccccc2)C1=O |
| InChI: | InChI=1/C33H41NO4/c1-22-13-14-28-26(29(35)37-33(28)27(22)15-18-31(2)30(33)38-31)21-34-19-16-25(17-20-34)32(36,23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,22,25-28,30,36H,13-21H2,1-2H3/p+1/t22-,26+,27-,28+,30+,31+,33+/m0/s1 |
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Potential Energy Epot(MMFF94)=112.949 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 516.702 g/mol | logS: -6.64605 | SlogP: 4.0543 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.107209 | Sterimol/B1: 3.14617 | Sterimol/B2: 4.22494 | Sterimol/B3: 6.75399 | |||
| Sterimol/B4: 8.24105 | Sterimol/L: 18.6231 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 812.424 | Positive charged surface: 548.211 | Negative charged surface: 264.212 | Volume: 530 | |||
| Hydrophobic surface: 688.595 | Hydrophilic surface: 123.829 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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