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| SMILES: | Clc1cc(-c2[nH]nc3c2C(N(CCCO)C3=O)c2ccc(OCc3ccccc3)cc2)c(O)cc 1C |
| InChI: | InChI=1/C28H26ClN3O4/c1-17-14-23(34)21(15-22(17)29)25-24-26(31-30-25)28(35)32(12-5-13-33)27(24)19-8-10-20(11-9-19)36-16-18-6-3-2-4-7-18/h2-4,6-11,14-15,27,33-34H,5,12-13,16H2,1H3,(H,30,31)/t27-/m1/s1 |
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Potential Energy Epot(MMFF94)=146.874 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 503.986 g/mol | logS: -6.64978 | SlogP: 5.61262 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138155 | Sterimol/B1: 2.39229 | Sterimol/B2: 2.54205 | Sterimol/B3: 6.77483 | |||
| Sterimol/B4: 13.6169 | Sterimol/L: 17.0574 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 802.396 | Positive charged surface: 460.468 | Negative charged surface: 341.928 | Volume: 465.75 | |||
| Hydrophobic surface: 603.009 | Hydrophilic surface: 199.387 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.