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| SMILES: | OC1CC2(C(=CC1C(C(=O)[O-])C)C(=CCC2=O)C)C |
| InChI: | InChI=1/C15H20O4/c1-8-4-5-13(17)15(3)7-12(16)10(6-11(8)15)9(2)14(18)19/h4,6,9-10,12,16H,5,7H2,1-3H3,(H,18,19)/p-1/t9-,10-,12-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=36.7125 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 263.313 g/mol | logS: -1.50706 | SlogP: 0.605 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.180939 | Sterimol/B1: 1.969 | Sterimol/B2: 3.25423 | Sterimol/B3: 4.06627 | |||
| Sterimol/B4: 7.19876 | Sterimol/L: 12.3591 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 443.433 | Positive charged surface: 272.432 | Negative charged surface: 171.002 | Volume: 253.25 | |||
| Hydrophobic surface: 270.202 | Hydrophilic surface: 173.231 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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