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PUBCHEM-ZINC06071599

 MMsINC code: MMs03524424
Type: Ionized
Formula: C9H11O5P-2
SMILES:   P(OCCOc1cc(ccc1)C)(=O)([O-])[O-]
InChI:   InChI=1/C9H13O5P/c1-8-3-2-4-9(7-8)13-5-6-14-15(10,11)12/h2-4,7H,5-6H2,1H3,(H2,10,11,12)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.156 g/mol  logS: -1.63726  SlogP: -0.85108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451679  Sterimol/B1: 2.45512  Sterimol/B2: 3.15795  Sterimol/B3: 3.71058
  Sterimol/B4: 5.65524  Sterimol/L: 14.3584 
 
 Surface and Volume Properties
  Accessible surface: 431.903  Positive charged surface: 213.451  Negative charged surface: 218.452  Volume: 196.125
  Hydrophobic surface: 291.76  Hydrophilic surface: 140.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03524423
PUBCHEM-ZINC06071599