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| SMILES: | O1c2c(ccc(OC(C(=O)NC(C(=O)[O-])c3ccccc3)C)c2C)C(=CC1=O)CCC |
| InChI: | InChI=1/C24H25NO6/c1-4-8-17-13-20(26)31-22-14(2)19(12-11-18(17)22)30-15(3)23(27)25-21(24(28)29)16-9-6-5-7-10-16/h5-7,9-13,15,21H,4,8H2,1-3H3,(H,25,27)(H,28,29)/p-1/t15-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=104.857 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.457 g/mol | logS: -6.86666 | SlogP: 2.56772 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0712242 | Sterimol/B1: 2.24086 | Sterimol/B2: 4.80661 | Sterimol/B3: 4.92686 | |||
| Sterimol/B4: 8.43205 | Sterimol/L: 19.4061 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.656 | Positive charged surface: 408.169 | Negative charged surface: 297.486 | Volume: 404.625 | |||
| Hydrophobic surface: 499.02 | Hydrophilic surface: 206.636 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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