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| SMILES: | Clc1ccc(cc1)CC(NC(=O)CC=1C(Oc2c(cc3c(oc4CCCCc34)c2C)C=1C)=O) C(=O)[O-] |
| InChI: | InChI=1/C28H26ClNO6/c1-14-19-12-21-18-5-3-4-6-23(18)35-26(21)15(2)25(19)36-28(34)20(14)13-24(31)30-22(27(32)33)11-16-7-9-17(29)10-8-16/h7-10,12,22H,3-6,11,13H2,1-2H3,(H,30,31)(H,32,33)/p-1/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.6589 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 506.962 g/mol | logS: -8.68004 | SlogP: 3.83333 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0965251 | Sterimol/B1: 2.19241 | Sterimol/B2: 4.82775 | Sterimol/B3: 5.05323 | |||
| Sterimol/B4: 8.48171 | Sterimol/L: 19.9392 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.657 | Positive charged surface: 435.424 | Negative charged surface: 290.473 | Volume: 460.25 | |||
| Hydrophobic surface: 584.496 | Hydrophilic surface: 147.161 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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