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ACROSORGANICS-ZINC02569991

 MMsINC code: MMs00014618
Type: Neutral
Formula: C8H20NO3P
SMILES:   P(OCC)(OCC)(=O)CCCCN
InChI:   InChI=1/C8H20NO3P/c1-3-11-13(10,12-4-2)8-6-5-7-9/h3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.629416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.226 g/mol  logS: -0.3607  SlogP: 0.9212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541967  Sterimol/B1: 2.07924  Sterimol/B2: 2.56448  Sterimol/B3: 4.05648
  Sterimol/B4: 8.02903  Sterimol/L: 14.4732 
 
 Surface and Volume Properties
  Accessible surface: 470.26  Positive charged surface: 363.659  Negative charged surface: 106.601  Volume: 210.25
  Hydrophobic surface: 322.161  Hydrophilic surface: 148.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00014619
ACROSORGANICS-ZINC02569991