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NCID-ZINC01633863

 MMsINC code: MMs02277975
Type: Neutral
Formula: C17H24N2O4
SMILES:   O=[N+]([O-])c1c2c(cc([N+](=O)[O-])c1C)C(CCC2(CC)C)(CC)C
InChI:   InChI=1/C17H24N2O4/c1-6-16(4)8-9-17(5,7-2)14-12(16)10-13(18(20)21)11(3)15(14)19(22)23/h10H,6-9H2,1-5H3/t16-,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.389 g/mol  logS: -7.77992  SlogP: 4.94062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196249  Sterimol/B1: 2.46817  Sterimol/B2: 4.87617  Sterimol/B3: 4.89
  Sterimol/B4: 7.40586  Sterimol/L: 11.8288 
 
 Surface and Volume Properties
  Accessible surface: 503.285  Positive charged surface: 260.917  Negative charged surface: 242.368  Volume: 302.375
  Hydrophobic surface: 303.219  Hydrophilic surface: 200.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.