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CHEMBRIDGE-ZINC02496323

 MMsINC code: MMs00711493
Type: Neutral
Formula: C12H17O5P
SMILES:   P(OCC)(OCC)(=O)Cc1cc(ccc1)C(O)=O
InChI:   InChI=1/C12H17O5P/c1-3-16-18(15,17-4-2)9-10-6-5-7-11(8-10)12(13)14/h5-8H,3-4,9H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.237 g/mol  logS: -2.0031  SlogP: 2.3471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106041  Sterimol/B1: 1.99185  Sterimol/B2: 2.76993  Sterimol/B3: 4.39038
  Sterimol/B4: 7.77259  Sterimol/L: 14.7391 
 
 Surface and Volume Properties
  Accessible surface: 512.127  Positive charged surface: 328.255  Negative charged surface: 183.872  Volume: 249
  Hydrophobic surface: 338.779  Hydrophilic surface: 173.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00711494
CHEMBRIDGE-ZINC02496323