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PUBCHEM-ZINC03096046

 MMsINC code: MMs02992950
Type: Neutral
Formula: C9H20NO5P
SMILES:   P(OCC)(OCC)(=O)CN(CCC(O)=O)C
InChI:   InChI=1/C9H20NO5P/c1-4-14-16(13,15-5-2)8-10(3)7-6-9(11)12/h4-8H2,1-3H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.235 g/mol  logS: 0.25305  SlogP: 0.5463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588449  Sterimol/B1: 2.03628  Sterimol/B2: 3.19446  Sterimol/B3: 3.65972
  Sterimol/B4: 8.12386  Sterimol/L: 15.4209 
 
 Surface and Volume Properties
  Accessible surface: 501.426  Positive charged surface: 365.591  Negative charged surface: 135.835  Volume: 235.25
  Hydrophobic surface: 319.094  Hydrophilic surface: 182.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02992951
PUBCHEM-ZINC03096046