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PUBCHEM-ZINC05848177

 MMsINC code: MMs03415047
Type: Neutral
Formula: C17H30NO3P
SMILES:   P(OCC)(OCC)(=O)C(CCN(CC)CC)c1ccccc1
InChI:   InChI=1/C17H30NO3P/c1-5-18(6-2)15-14-17(16-12-10-9-11-13-16)22(19,20-7-3)21-8-4/h9-13,17H,5-8,14-15H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.405 g/mol  logS: -2.78778  SlogP: 3.751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315871  Sterimol/B1: 3.05101  Sterimol/B2: 4.81641  Sterimol/B3: 6.35052
  Sterimol/B4: 6.51465  Sterimol/L: 13.7462 
 
 Surface and Volume Properties
  Accessible surface: 629.561  Positive charged surface: 446.967  Negative charged surface: 182.594  Volume: 342.875
  Hydrophobic surface: 518.395  Hydrophilic surface: 111.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03415048
PUBCHEM-ZINC05848177