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| SMILES: | P(=O)([O-])(CCC(NC(=O)Cc1ccccc1)C(=O)[O-])CCC(=O)[O-] |
| InChI: | InChI=1/C15H20NO7P/c17-13(10-11-4-2-1-3-5-11)16-12(15(20)21)6-8-24(22,23)9-7-14(18)19/h1-5,12H,6-10H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/p-3/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=66.316 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.275 g/mol | logS: -1.68137 | SlogP: -3.43793 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0373788 | Sterimol/B1: 2.84222 | Sterimol/B2: 3.65169 | Sterimol/B3: 3.9682 | |||
| Sterimol/B4: 7.93691 | Sterimol/L: 18.1961 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.456 | Positive charged surface: 294.403 | Negative charged surface: 318.053 | Volume: 306.75 | |||
| Hydrophobic surface: 330.999 | Hydrophilic surface: 281.457 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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