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ENAMINE-ZINC03304832

 MMsINC code: MMs01360506
Type: Neutral
Formula: C11H16N2O4
SMILES:   OC(C(N(C)C)CO)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H16N2O4/c1-12(2)10(7-14)11(15)8-3-5-9(6-4-8)13(16)17/h3-6,10-11,14-15H,7H2,1-2H3/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.259 g/mol  logS: -1.64148  SlogP: 0.6462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159201  Sterimol/B1: 2.25459  Sterimol/B2: 3.01796  Sterimol/B3: 5.07611
  Sterimol/B4: 5.38701  Sterimol/L: 13.3365 
 
 Surface and Volume Properties
  Accessible surface: 434.896  Positive charged surface: 276.777  Negative charged surface: 158.119  Volume: 223.125
  Hydrophobic surface: 275.64  Hydrophilic surface: 159.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01360507
ENAMINE-ZINC03304832