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NCID-ZINC04582753

 MMsINC code: MMs02391916
Type: Neutral
Formula: C15H17NO2P+
SMILES:   [P+](Cc1ccc([N+](=O)[O-])cc1)(C)(C)c1ccccc1
InChI:   InChI=1/C15H17NO2P/c1-19(2,15-6-4-3-5-7-15)12-13-8-10-14(11-9-13)16(17)18/h3-11H,12H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.28 g/mol  logS: -3.50335  SlogP: 3.9639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102573  Sterimol/B1: 2.00932  Sterimol/B2: 3.69191  Sterimol/B3: 3.94302
  Sterimol/B4: 5.72432  Sterimol/L: 16.0036 
 
 Surface and Volume Properties
  Accessible surface: 495.86  Positive charged surface: 248.684  Negative charged surface: 247.176  Volume: 270.875
  Hydrophobic surface: 381.053  Hydrophilic surface: 114.807
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.