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PUBCHEM-ZINC06656735

 MMsINC code: MMs03836500
Type: Neutral
Formula: C9H20IOP
SMILES:   ICP(=O)(CCCC)CCCC
InChI:   InChI=1/C9H20IOP/c1-3-5-7-12(11,9-10)8-6-4-2/h3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.89416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.136 g/mol  logS: -2.70443  SlogP: 3.272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0651007  Sterimol/B1: 3.13871  Sterimol/B2: 3.20948  Sterimol/B3: 4.64904
  Sterimol/B4: 5.01117  Sterimol/L: 15.2099 
 
 Surface and Volume Properties
  Accessible surface: 468.576  Positive charged surface: 293.454  Negative charged surface: 175.122  Volume: 235
  Hydrophobic surface: 397.751  Hydrophilic surface: 70.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.