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NCID-ZINC01656033

 MMsINC code: MMs02294550
Type: Neutral
Formula: C13H18N2O5
SMILES:   O(C)c1c([N+](=O)[O-])c(CC)c([N+](=O)[O-])cc1C(C)(C)C
InChI:   InChI=1/C13H18N2O5/c1-6-8-10(14(16)17)7-9(13(2,3)4)12(20-5)11(8)15(18)19/h7H,6H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.296 g/mol  logS: -5.39754  SlogP: 3.37147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137312  Sterimol/B1: 2.76621  Sterimol/B2: 4.63027  Sterimol/B3: 4.99226
  Sterimol/B4: 5.74027  Sterimol/L: 12.1524 
 
 Surface and Volume Properties
  Accessible surface: 460.1  Positive charged surface: 246.823  Negative charged surface: 213.277  Volume: 255
  Hydrophobic surface: 263.299  Hydrophilic surface: 196.801
 
 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.