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| SMILES: | O1c2c(ccc(OCC(=O)NC(Cc3ccccc3)C(=O)[O-])c2)C(=CC1=O)CCCC |
| InChI: | InChI=1/C24H25NO6/c1-2-3-9-17-13-23(27)31-21-14-18(10-11-19(17)21)30-15-22(26)25-20(24(28)29)12-16-7-5-4-6-8-16/h4-8,10-11,13-14,20H,2-3,9,12,15H2,1H3,(H,25,26)(H,28,29)/p-1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=94.5329 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.457 g/mol | logS: -6.95567 | SlogP: 2.03537 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0389204 | Sterimol/B1: 3.21517 | Sterimol/B2: 3.40872 | Sterimol/B3: 4.14835 | |||
| Sterimol/B4: 9.0947 | Sterimol/L: 18.5813 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.361 | Positive charged surface: 426.047 | Negative charged surface: 306.314 | Volume: 405.125 | |||
| Hydrophobic surface: 518.821 | Hydrophilic surface: 213.54 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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