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| SMILES: | O1c2c(ccc(OC(C(=O)NCC3CCC(CC3)C(O)=O)C)c2)C(=CC1=O)CC |
| InChI: | InChI=1/C22H27NO6/c1-3-15-10-20(24)29-19-11-17(8-9-18(15)19)28-13(2)21(25)23-12-14-4-6-16(7-5-14)22(26)27/h8-11,13-14,16H,3-7,12H2,1-2H3,(H,23,25)(H,26,27)/t13-,14-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=82.6027 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.459 g/mol | logS: -4.95135 | SlogP: 3.1735 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0332725 | Sterimol/B1: 2.36299 | Sterimol/B2: 3.31351 | Sterimol/B3: 5.34785 | |||
| Sterimol/B4: 6.62681 | Sterimol/L: 21.2931 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.796 | Positive charged surface: 439.913 | Negative charged surface: 247.883 | Volume: 381.625 | |||
| Hydrophobic surface: 443.951 | Hydrophilic surface: 243.845 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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