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PUBCHEM-ZINC03165656

 MMsINC code: MMs03004188
Type: Ionized
Formula: C6H12O4P-
SMILES:   P(OCC)(=O)(CCC(=O)[O-])C
InChI:   InChI=1/C6H13O4P/c1-3-10-11(2,9)5-4-6(7)8/h3-5H2,1-2H3,(H,7,8)/p-1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.0193395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.132 g/mol  logS: 0.17776  SlogP: -0.9994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124402  Sterimol/B1: 2.48606  Sterimol/B2: 2.62677  Sterimol/B3: 4.30893
  Sterimol/B4: 6.13376  Sterimol/L: 11.3692 
 
 Surface and Volume Properties
  Accessible surface: 379.872  Positive charged surface: 228.172  Negative charged surface: 151.7  Volume: 161.625
  Hydrophobic surface: 206.097  Hydrophilic surface: 173.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03004187
PUBCHEM-ZINC03165656