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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C([NH3+])Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)c c1)C(OC)=O |
| InChI: | InChI=1/C28H31N3O7/c1-38-28(37)25(16-19-6-12-22(34)13-7-19)31-27(36)24(15-18-4-10-21(33)11-5-18)30-26(35)23(29)14-17-2-8-20(32)9-3-17/h2-13,23-25,32-34H,14-16,29H2,1H3,(H,30,35)(H,31,36)/p+1/t23-,24+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=96.5852 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 522.578 g/mol | logS: -4.41308 | SlogP: 0.58431 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.187836 | Sterimol/B1: 2.22501 | Sterimol/B2: 5.76478 | Sterimol/B3: 5.80395 | |||
| Sterimol/B4: 10.3268 | Sterimol/L: 19.2719 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 822.506 | Positive charged surface: 535.51 | Negative charged surface: 286.996 | Volume: 498.625 | |||
| Hydrophobic surface: 527.425 | Hydrophilic surface: 295.081 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| 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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