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| SMILES: | O1c2c(ccc(OC(C(=O)NC(Cc3ccccc3)C(=O)[O-])C)c2C)C(=CC1=O)CC |
| InChI: | InChI=1/C24H25NO6/c1-4-17-13-21(26)31-22-14(2)20(11-10-18(17)22)30-15(3)23(27)25-19(24(28)29)12-16-8-6-5-7-9-16/h5-11,13,15,19H,4,12H2,1-3H3,(H,25,27)(H,28,29)/p-1/t15-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=100.676 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.457 g/mol | logS: -6.41291 | SlogP: 1.95209 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.205529 | Sterimol/B1: 2.58942 | Sterimol/B2: 4.5469 | Sterimol/B3: 6.62458 | |||
| Sterimol/B4: 6.9165 | Sterimol/L: 16.3147 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.66 | Positive charged surface: 364.438 | Negative charged surface: 267.221 | Volume: 403.625 | |||
| Hydrophobic surface: 435.207 | Hydrophilic surface: 196.453 | |||||
| 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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