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| SMILES: | Fc1cc(NC(=O)NC2CC(N(CC2)C(=O)CCC(=O)[O-])C(=O)NC(Cc2ccc(OC)c c2)C(=O)N)ccc1 |
| InChI: | InChI=1/C27H32FN5O7/c1-40-20-7-5-16(6-8-20)13-21(25(29)37)32-26(38)22-15-19(11-12-33(22)23(34)9-10-24(35)36)31-27(39)30-18-4-2-3-17(28)14-18/h2-8,14,19,21-22H,9-13,15H2,1H3,(H2,29,37)(H,32,38)(H,35,36)(H2,30,31,39)/p-1/t19-,21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=53.3659 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 556.571 g/mol | logS: -4.69314 | SlogP: 0.05827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.261068 | Sterimol/B1: 2.55967 | Sterimol/B2: 5.13455 | Sterimol/B3: 6.5171 | |||
| Sterimol/B4: 10.7952 | Sterimol/L: 18.6049 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 814.494 | Positive charged surface: 506.081 | Negative charged surface: 308.413 | Volume: 502.5 | |||
| Hydrophobic surface: 560.119 | Hydrophilic surface: 254.375 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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