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PUBCHEM-ZINC02525049

 MMsINC code: MMs02893462
Type: Neutral
Formula: C21H26NO3+
SMILES:   [o+]1c(cc(cc1C(C)(C)C)\C=C\c1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChI:   InChI=1/C21H26NO3/c1-20(2,3)18-13-16(14-19(25-18)21(4,5)6)8-7-15-9-11-17(12-10-15)22(23)24/h7-14H,1-6H3/q+1/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.443 g/mol  logS: -6.75959  SlogP: 6.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489351  Sterimol/B1: 2.27093  Sterimol/B2: 2.37511  Sterimol/B3: 4.87413
  Sterimol/B4: 8.69193  Sterimol/L: 17.4955 
 
 Surface and Volume Properties
  Accessible surface: 618.697  Positive charged surface: 342.046  Negative charged surface: 276.65  Volume: 352.625
  Hydrophobic surface: 439.214  Hydrophilic surface: 179.483
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.