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| SMILES: | O1C2C34C(C([NH+](CC3)CC3CC3)Cc3c4c1c(OC)cc3)C=CC2OC |
| InChI: | InChI=1/C22H27NO3/c1-24-17-7-5-14-11-16-15-6-8-18(25-2)21-22(15,19(14)20(17)26-21)9-10-23(16)12-13-3-4-13/h5-8,13,15-16,18,21H,3-4,9-12H2,1-2H3/p+1/t15-,16-,18-,21-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=126.076 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.47 g/mol | logS: -3.0091 | SlogP: 1.51827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.183176 | Sterimol/B1: 2.89245 | Sterimol/B2: 3.04083 | Sterimol/B3: 5.15851 | |||
| Sterimol/B4: 9.3794 | Sterimol/L: 16.032 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 597.346 | Positive charged surface: 483.498 | Negative charged surface: 113.848 | Volume: 358.25 | |||
| Hydrophobic surface: 510.95 | Hydrophilic surface: 86.396 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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