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| SMILES: | P(OC(OC(=O)CC)C(C)C)(=O)(CCCCc1ccccc1)CC(=O)N1CC(CC1C(=O)[O- ])C1CCCCC1 |
| InChI: | InChI=1/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/p-1/t25-,26+,30+,39-/m1/s1 |
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Potential Energy Epot(MMFF94)=44.6404 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 562.664 g/mol | logS: -6.68304 | SlogP: 3.71637 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.211069 | Sterimol/B1: 2.47164 | Sterimol/B2: 4.05567 | Sterimol/B3: 7.23259 | |||
| Sterimol/B4: 14.6792 | Sterimol/L: 16.5302 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 917.22 | Positive charged surface: 609.035 | Negative charged surface: 308.185 | Volume: 558.25 | |||
| Hydrophobic surface: 727.286 | Hydrophilic surface: 189.934 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| 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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