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| SMILES: | O(CC)c1ccc(cc1OC)C(N1CCCCC1C(O)=O)c1c2c(ccc1)cccc2 |
| InChI: | InChI=1/C26H29NO4/c1-3-31-23-15-14-19(17-24(23)30-2)25(27-16-7-6-13-22(27)26(28)29)21-12-8-10-18-9-4-5-11-20(18)21/h4-5,8-12,14-15,17,22,25H,3,6-7,13,16H2,1-2H3,(H,28,29)/t22-,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=151.102 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.521 g/mol | logS: -6.08007 | SlogP: 5.3711 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.25519 | Sterimol/B1: 3.63263 | Sterimol/B2: 5.16852 | Sterimol/B3: 6.26605 | |||
| Sterimol/B4: 6.41427 | Sterimol/L: 16.5158 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.152 | Positive charged surface: 474.384 | Negative charged surface: 206.118 | Volume: 415 | |||
| Hydrophobic surface: 587.972 | Hydrophilic surface: 99.18 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.