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PUBCHEM-ZINC04401332

 MMsINC code: MMs03119166
Type: Ionized
Formula: C7H10O5P-
SMILES:   P(O)(=O)(C(=O)C1CC1)CCC(=O)[O-]
InChI:   InChI=1/C7H11O5P/c8-6(9)3-4-13(11,12)7(10)5-1-2-5/h5H,1-4H2,(H,8,9)(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.126 g/mol  logS: 0.15398  SlogP: -1.7368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925204  Sterimol/B1: 2.90993  Sterimol/B2: 3.47069  Sterimol/B3: 3.48531
  Sterimol/B4: 5.3598  Sterimol/L: 12.6602 
 
 Surface and Volume Properties
  Accessible surface: 386.574  Positive charged surface: 193.901  Negative charged surface: 192.674  Volume: 170.125
  Hydrophobic surface: 144.883  Hydrophilic surface: 241.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03119165
PUBCHEM-ZINC04401332