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ALFAAESAR-ZINC01689955

 MMsINC code: MMs00021870
Type: Neutral
Formula: C14H18N2O4
SMILES:   O=[N+]([O-])c1c2c(cc([N+](=O)[O-])c1C)C(CC2(C)C)(C)C
InChI:   InChI=1/C14H18N2O4/c1-8-10(15(17)18)6-9-11(12(8)16(19)20)14(4,5)7-13(9,2)3/h6H,7H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.308 g/mol  logS: -6.23426  SlogP: 3.77032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196247  Sterimol/B1: 3.46225  Sterimol/B2: 3.62059  Sterimol/B3: 4.29322
  Sterimol/B4: 5.67583  Sterimol/L: 10.8632 
 
 Surface and Volume Properties
  Accessible surface: 456.943  Positive charged surface: 225.991  Negative charged surface: 230.952  Volume: 256.625
  Hydrophobic surface: 261.735  Hydrophilic surface: 195.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.