Type: Neutral
Formula: C9H16NO7P2+
SMILES: |
P(O)(O)(=O)C(P(O)(O)=O)(O)CCc1ccc[n+](c1)C |
InChI: |
InChI=1/C9H15NO7P2/c1-10-6-2-3-8(7-10)4-5-9(11,18(12,13)14)19(15,16)17/h2-3,6-7,11H,4-5H2,1H3,(H3-,12,13,14,15,16,17)/p+1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 312.175 g/mol | logS: 1.1965 | SlogP: -2.33603 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.173847 | Sterimol/B1: 3.23591 | Sterimol/B2: 3.35726 | Sterimol/B3: 4.73807 |
Sterimol/B4: 5.73149 | Sterimol/L: 13.2203 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 487.193 | Positive charged surface: 315.709 | Negative charged surface: 171.485 | Volume: 247.125 |
Hydrophobic surface: 180.826 | Hydrophilic surface: 306.367 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 |
Chiral centers: 0 | | | |
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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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Ions/Tautomers related molecules: no related molecules available. | | | |