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| SMILES: | OC1(CCC2C3C(C4(C(=CC(NOCC(=O)NCc5ccc(cc5)C(=O)[O-])=CC4)CC3) C)C(O)CC12C)C(=O)CO |
| InChI: | InChI=1/C31H40N2O8/c1-29-11-9-21(33-41-17-26(37)32-15-18-3-5-19(6-4-18)28(38)39)13-20(29)7-8-22-23-10-12-31(40,25(36)16-34)30(23,2)14-24(35)27(22)29/h3-6,9,13,22-24,27,33-35,40H,7-8,10-12,14-17H2,1-2H3,(H,32,37)(H,38,39)/p-1/t22-,23+,24-,27+,29-,30+,31-/m1/s1 |
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Potential Energy Epot(MMFF94)=146.225 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 567.659 g/mol | logS: -4.98327 | SlogP: 1.1738 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0583526 | Sterimol/B1: 2.41958 | Sterimol/B2: 4.95281 | Sterimol/B3: 5.64885 | |||
| Sterimol/B4: 7.25236 | Sterimol/L: 24.6147 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 864.471 | Positive charged surface: 551.911 | Negative charged surface: 312.56 | Volume: 532.125 | |||
| Hydrophobic surface: 550.779 | Hydrophilic surface: 313.692 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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