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| SMILES: | O1C2C(C=C3C(C2)(CCCC3C)C)C(C[NH2+]Cc2cc3OCOc3cc2)C1=O |
| InChI: | InChI=1/C23H29NO4/c1-14-4-3-7-23(2)10-21-16(9-18(14)23)17(22(25)28-21)12-24-11-15-5-6-19-20(8-15)27-13-26-19/h5-6,8-9,14,16-17,21,24H,3-4,7,10-13H2,1-2H3/p+1/t14-,16+,17+,21+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=54.1105 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.496 g/mol | logS: -4.66887 | SlogP: 3.0593 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0900838 | Sterimol/B1: 2.2835 | Sterimol/B2: 2.65475 | Sterimol/B3: 5.77566 | |||
| Sterimol/B4: 6.79184 | Sterimol/L: 18.8505 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.35 | Positive charged surface: 476.916 | Negative charged surface: 165.434 | Volume: 381.25 | |||
| Hydrophobic surface: 492.323 | Hydrophilic surface: 150.027 | |||||
| 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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