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| SMILES: | O(C)c1cc2c3c(ccc2cc1)C(CC(=O)[O-])C(CC3)C(=O)[O-] |
| InChI: | InChI=1/C18H18O5/c1-23-11-4-2-10-3-5-13-12(15(10)8-11)6-7-14(18(21)22)16(13)9-17(19)20/h2-5,8,14,16H,6-7,9H2,1H3,(H,19,20)(H,21,22)/p-2/t14-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=76.5209 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.321 g/mol | logS: -4.0728 | SlogP: 0.38427 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0731004 | Sterimol/B1: 3.62783 | Sterimol/B2: 3.7804 | Sterimol/B3: 3.81627 | |||
| Sterimol/B4: 5.87437 | Sterimol/L: 14.5678 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 522.893 | Positive charged surface: 288.571 | Negative charged surface: 222.366 | Volume: 286.625 | |||
| Hydrophobic surface: 353.722 | Hydrophilic surface: 169.171 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 4 | 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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