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| SMILES: | Fc1ccc(cc1)CNC(=O)C(C)C1Cc2c(CC1)c(cc(OCC(=O)[O-])c2C)C |
| InChI: | InChI=1/C24H28FNO4/c1-14-10-22(30-13-23(27)28)16(3)21-11-18(6-9-20(14)21)15(2)24(29)26-12-17-4-7-19(25)8-5-17/h4-5,7-8,10,15,18H,6,9,11-13H2,1-3H3,(H,26,29)(H,27,28)/p-1/t15-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=79.0721 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.481 g/mol | logS: -6.08243 | SlogP: 2.89498 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0459274 | Sterimol/B1: 2.89673 | Sterimol/B2: 3.46296 | Sterimol/B3: 4.48466 | |||
| Sterimol/B4: 9.09275 | Sterimol/L: 17.7798 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.114 | Positive charged surface: 412.341 | Negative charged surface: 298.773 | Volume: 404.875 | |||
| Hydrophobic surface: 558.692 | Hydrophilic surface: 152.422 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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