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| SMILES: | O1CC2C(C(c3c(cc4OCOc4c3)C2[NH2+]C2CC[NH+](CC2)Cc2ccccc2)c2cc (OC)c(O)c(OC)c2)C1=O |
| InChI: | InChI=1/C33H36N2O7/c1-38-27-12-20(13-28(39-2)32(27)36)29-22-14-25-26(42-18-41-25)15-23(22)31(24-17-40-33(37)30(24)29)34-21-8-10-35(11-9-21)16-19-6-4-3-5-7-19/h3-7,12-15,21,24,29-31,34,36H,8-11,16-18H2,1-2H3/p+2/t24-,29+,30+,31-/m1/s1 |
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Potential Energy Epot(MMFF94)=117.44 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 574.674 g/mol | logS: -5.20483 | SlogP: 2.2867 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.170496 | Sterimol/B1: 3.93678 | Sterimol/B2: 5.19662 | Sterimol/B3: 7.72184 | |||
| Sterimol/B4: 8.13381 | Sterimol/L: 21.4933 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 868.052 | Positive charged surface: 663.655 | Negative charged surface: 204.397 | Volume: 549.5 | |||
| Hydrophobic surface: 697.214 | Hydrophilic surface: 170.838 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| 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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