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PUBCHEM-ZINC03607770

MMsINC code: MMs03020683

Type: Neutral
Formula: C12H16N2O5
SMILES:   OC(C(NC(=O)CC)CO)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H16N2O5/c1-2-11(16)13-10(7-15)12(17)8-3-5-9(6-4-8)14(18)19/h3-6,10,12,15,17H,2,7H2,1H3,(H,13,16)/t10-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.3844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.269 g/mol  logS: -2.12529  SlogP: 0.6108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169428  Sterimol/B1: 2.41192  Sterimol/B2: 2.81697  Sterimol/B3: 3.90176
  Sterimol/B4: 7.8147  Sterimol/L: 12.6424 
 
 Surface and Volume Properties
  Accessible surface: 478.603  Positive charged surface: 279.103  Negative charged surface: 199.499  Volume: 240.5
  Hydrophobic surface: 275.5  Hydrophilic surface: 203.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.