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NCID-ZINC01579318

 MMsINC code: MMs02237142
Type: Neutral
Formula: C11H16N2O6
SMILES:   o1c(ccc1[N+](=O)[O-])C(=O)N(CCOC)CCOC
InChI:   InChI=1/C11H16N2O6/c1-17-7-5-12(6-8-18-2)11(14)9-3-4-10(19-9)13(15)16/h3-4H,5-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.257 g/mol  logS: -2.56336  SlogP: 0.9228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136549  Sterimol/B1: 3.48538  Sterimol/B2: 3.57824  Sterimol/B3: 4.04412
  Sterimol/B4: 6.06309  Sterimol/L: 13.6582 
 
 Surface and Volume Properties
  Accessible surface: 485.379  Positive charged surface: 351.125  Negative charged surface: 134.255  Volume: 242.375
  Hydrophobic surface: 371.354  Hydrophilic surface: 114.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.