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NCID-ZINC04582554

 MMsINC code: MMs02391884
Type: Neutral
Formula: C19H33NO2P+
SMILES:   [P+](Cc1ccc([N+](=O)[O-])cc1)(CCCC)(CCCC)CCCC
InChI:   InChI=1/C19H33NO2P/c1-4-7-14-23(15-8-5-2,16-9-6-3)17-18-10-12-19(13-11-18)20(21)22/h10-13H,4-9,14-17H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.452 g/mol  logS: -4.81209  SlogP: 6.7791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106914  Sterimol/B1: 2.37489  Sterimol/B2: 3.14586  Sterimol/B3: 3.5962
  Sterimol/B4: 12.8471  Sterimol/L: 16.5286 
 
 Surface and Volume Properties
  Accessible surface: 634.779  Positive charged surface: 400.464  Negative charged surface: 234.315  Volume: 367.5
  Hydrophobic surface: 481.654  Hydrophilic surface: 153.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.