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| SMILES: | O1c2c(cc3c(occ3C)c2)C(C)=C(CC(=O)NCC2CCC(CC2)C(=O)[O-])C1=O |
| InChI: | InChI=1/C23H25NO6/c1-12-11-29-19-9-20-17(7-16(12)19)13(2)18(23(28)30-20)8-21(25)24-10-14-3-5-15(6-4-14)22(26)27/h7,9,11,14-15H,3-6,8,10H2,1-2H3,(H,24,25)(H,26,27)/p-1/t14-,15+ |
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Potential Energy Epot(MMFF94)=50.3594 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.446 g/mol | logS: -5.8163 | SlogP: 2.49632 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0478995 | Sterimol/B1: 2.70525 | Sterimol/B2: 4.25985 | Sterimol/B3: 4.71104 | |||
| Sterimol/B4: 5.25994 | Sterimol/L: 19.4748 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.811 | Positive charged surface: 401.461 | Negative charged surface: 260.135 | Volume: 381.125 | |||
| Hydrophobic surface: 497.122 | Hydrophilic surface: 169.689 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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