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CHEMBRIDGE-ZINC02496323

 MMsINC code: MMs00711494
Type: Ionized
Formula: C12H16O5P-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.229 g/mol  logS: -2.26355  SlogP: 1.0124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128901  Sterimol/B1: 2.07652  Sterimol/B2: 3.11171  Sterimol/B3: 4.20071
  Sterimol/B4: 7.74865  Sterimol/L: 14.961 
 
 Surface and Volume Properties
  Accessible surface: 497.427  Positive charged surface: 296.565  Negative charged surface: 200.862  Volume: 249
  Hydrophobic surface: 329.59  Hydrophilic surface: 167.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs00711493
CHEMBRIDGE-ZINC02496323