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CHEMBRIDGE-ZINC04850770

 MMsINC code: MMs00802958
Type: Neutral
Formula: C11H16N2O3
SMILES:   OCC(NCc1cc([N+](=O)[O-])ccc1)CC
InChI:   InChI=1/C11H16N2O3/c1-2-10(8-14)12-7-9-4-3-5-11(6-9)13(15)16/h3-6,10,12,14H,2,7-8H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -2.24205  SlogP: 1.7217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748064  Sterimol/B1: 2.2921  Sterimol/B2: 2.63586  Sterimol/B3: 3.69052
  Sterimol/B4: 6.5141  Sterimol/L: 12.9407 
 
 Surface and Volume Properties
  Accessible surface: 451.291  Positive charged surface: 268.715  Negative charged surface: 182.576  Volume: 218.125
  Hydrophobic surface: 287.436  Hydrophilic surface: 163.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00802959
CHEMBRIDGE-ZINC04850770