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| SMILES: | OC12C(CC3C(C1=O)C(=O)c1c(cccc1O)C3(O)C)C([NH+](C)C)C(O)=C(C( =O)NCN1CC[NH+](CC1)CCO)C2=O |
| InChI: | InChI=1/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,20,22,34-35,37,41-42H,7-14H2,1-3H3,(H,30,40)/p+2/t16-,17-,20-,22-,28+,29+/m0/s1 |
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Potential Energy Epot(MMFF94)=114.428 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 588.658 g/mol | logS: -2.10241 | SlogP: -4.1656 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0490355 | Sterimol/B1: 3.41713 | Sterimol/B2: 4.30059 | Sterimol/B3: 5.47708 | |||
| Sterimol/B4: 7.72785 | Sterimol/L: 23.9821 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 860.168 | Positive charged surface: 640.954 | Negative charged surface: 219.214 | Volume: 537.25 | |||
| Hydrophobic surface: 511.313 | Hydrophilic surface: 348.855 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 10 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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