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NCID-ZINC01564120

 MMsINC code: MMs02225844
Type: Neutral
Formula: C9H23NO4P+
SMILES:   P(OCC(C)C)(OCC[N+](C)(C)C)(O)=O
InChI:   InChI=1/C9H22NO4P/c1-9(2)8-14-15(11,12)13-7-6-10(3,4)5/h9H,6-8H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.53157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.26 g/mol  logS: -0.01902  SlogP: 0.412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797394  Sterimol/B1: 3.09279  Sterimol/B2: 3.8203  Sterimol/B3: 3.91057
  Sterimol/B4: 4.64483  Sterimol/L: 14.5171 
 
 Surface and Volume Properties
  Accessible surface: 475.329  Positive charged surface: 380.891  Negative charged surface: 94.4377  Volume: 235.75
  Hydrophobic surface: 309.534  Hydrophilic surface: 165.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs02225845
NCID-ZINC01564120