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| SMILES: | Fc1cc(ccc1)C(=O)N1CC(N(CC1)C(=O)C1CC[NH2+]CC1)C(=O)NC(Cc1ccc (OC)cc1)C(OC)=O |
| InChI: | InChI=1/C29H35FN4O6/c1-39-23-8-6-19(7-9-23)16-24(29(38)40-2)32-26(35)25-18-33(27(36)21-4-3-5-22(30)17-21)14-15-34(25)28(37)20-10-12-31-13-11-20/h3-9,17,20,24-25,31H,10-16,18H2,1-2H3,(H,32,35)/p+1/t24-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=112.269 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 555.627 g/mol | logS: -4.44732 | SlogP: 0.36117 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108414 | Sterimol/B1: 3.15343 | Sterimol/B2: 5.21505 | Sterimol/B3: 6.70537 | |||
| Sterimol/B4: 9.36431 | Sterimol/L: 18.2211 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 839.939 | Positive charged surface: 619.096 | Negative charged surface: 220.843 | Volume: 528 | |||
| Hydrophobic surface: 681.339 | Hydrophilic surface: 158.6 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
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