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CHEMBRIDGE-ZINC04833471

 MMsINC code: MMs00795631
Type: Neutral
Formula: C11H16N2O4
SMILES:   O(CCNCC(O)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C11H16N2O4/c1-9(14)8-12-5-6-17-11-4-2-3-10(7-11)13(15)16/h2-4,7,9,12,14H,5-6,8H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.259 g/mol  logS: -2.1171  SlogP: 0.944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481941  Sterimol/B1: 3.4722  Sterimol/B2: 3.57456  Sterimol/B3: 3.91535
  Sterimol/B4: 4.88811  Sterimol/L: 15.5373 
 
 Surface and Volume Properties
  Accessible surface: 488.324  Positive charged surface: 297.389  Negative charged surface: 190.935  Volume: 227.25
  Hydrophobic surface: 321.431  Hydrophilic surface: 166.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00795632
CHEMBRIDGE-ZINC04833471