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| SMILES: | O1c2cc(OC(C(=O)NC(Cc3ccccc3)C(=O)[O-])C)ccc2C2=C(CCC2)C1=O |
| InChI: | InChI=1/C24H23NO6/c1-14(22(26)25-20(23(27)28)12-15-6-3-2-4-7-15)30-16-10-11-18-17-8-5-9-19(17)24(29)31-21(18)13-16/h2-4,6-7,10-11,13-14,20H,5,8-9,12H2,1H3,(H,25,26)(H,27,28)/p-1/t14-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.7932 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.441 g/mol | logS: -6.16735 | SlogP: 1.78777 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103167 | Sterimol/B1: 2.40161 | Sterimol/B2: 3.1864 | Sterimol/B3: 4.53392 | |||
| Sterimol/B4: 8.99483 | Sterimol/L: 16.838 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.389 | Positive charged surface: 366.637 | Negative charged surface: 265.752 | Volume: 391.25 | |||
| Hydrophobic surface: 434.611 | Hydrophilic surface: 197.778 | |||||
| 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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