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CHEMBRIDGE-ZINC04948709

 MMsINC code: MMs00812877
Type: Neutral
Formula: C12H27NO8P2
SMILES:   P(OCC)(OCC)(=O)CN(CC(O)=O)CP(OCC)(OCC)=O
InChI:   InChI=1/C12H27NO8P2/c1-5-18-22(16,19-6-2)10-13(9-12(14)15)11-23(17,20-7-3)21-8-4/h5-11H2,1-4H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.295 g/mol  logS: -0.24579  SlogP: 0.6798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175862  Sterimol/B1: 4.25072  Sterimol/B2: 4.38653  Sterimol/B3: 5.3021
  Sterimol/B4: 8.13256  Sterimol/L: 15.626 
 
 Surface and Volume Properties
  Accessible surface: 647.398  Positive charged surface: 476.408  Negative charged surface: 170.99  Volume: 332.5
  Hydrophobic surface: 428.342  Hydrophilic surface: 219.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  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: 0
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Ions/Tautomers related molecules


MMs00812878
CHEMBRIDGE-ZINC04948709