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PUBCHEM-ZINC00112293

 MMsINC code: MMs02633292
Type: Neutral
Formula: C14H14N2O4
SMILES:   O1Cc2n(C3CC1(O)C1OC3CO1)c1c(n2)cccc1
InChI:   InChI=1/C14H14N2O4/c17-14-5-10(11-6-18-13(14)20-11)16-9-4-2-1-3-8(9)15-12(16)7-19-14/h1-4,10-11,13,17H,5-7H2/t10-,11+,13+,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.276 g/mol  logS: -2.31433  SlogP: 1.3033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110783  Sterimol/B1: 3.24579  Sterimol/B2: 3.79508  Sterimol/B3: 4.20009
  Sterimol/B4: 4.87653  Sterimol/L: 12.7437 
 
 Surface and Volume Properties
  Accessible surface: 432.645  Positive charged surface: 286.113  Negative charged surface: 146.532  Volume: 237.375
  Hydrophobic surface: 309.175  Hydrophilic surface: 123.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.