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| SMILES: | O1C2C(CC3C(C2)(CCCC23OC2)C)C(C[NH2+]Cc2cc3OCOc3cc2)C1=O |
| InChI: | InChI=1/C23H29NO5/c1-22-5-2-6-23(12-28-23)20(22)8-15-16(21(25)29-19(15)9-22)11-24-10-14-3-4-17-18(7-14)27-13-26-17/h3-4,7,15-16,19-20,24H,2,5-6,8-13H2,1H3/p+1/t15-,16-,19-,20+,22-,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.5173 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.495 g/mol | logS: -4.02525 | SlogP: 2.2721 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.079408 | Sterimol/B1: 2.13352 | Sterimol/B2: 3.35632 | Sterimol/B3: 6.24315 | |||
| Sterimol/B4: 6.52123 | Sterimol/L: 19.5089 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.098 | Positive charged surface: 459.032 | Negative charged surface: 191.066 | Volume: 386.625 | |||
| Hydrophobic surface: 505.315 | Hydrophilic surface: 144.783 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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: 1 | ||||
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